Daily Papers

The advent of test-time scaling in large language models (LLMs), exemplified by OpenAI's o1 series, has advanced reasoning capabilities by scaling computational resource allocation during inference. While successors like QwQ, Deepseek-R1 (R1) and LIMO replicate these advancements, whether these models truly possess test-time scaling capabilities remains underexplored. This study found that longer CoTs of these o1-like models do not consistently enhance accuracy; in fact, correct solutions are often shorter than incorrect ones for the same questions. Further investigation shows this phenomenon is closely related to models' self-revision capabilities - longer CoTs contain more self-revisions, which often lead to performance degradation. We then compare sequential and parallel scaling strategies on QwQ, R1 and LIMO, finding that parallel scaling achieves better coverage and scalability. Based on these insights, we propose Shortest Majority Vote, a method that combines parallel scaling strategies with CoT length characteristics, significantly improving models' test-time scalability compared to conventional majority voting approaches.

Longer thought, better performance: large language models with deep reasoning capabilities, particularly o1-like models, have demonstrated remarkable performance by generating extensive thought processes during inference. This trade-off reveals a potential vulnerability: adversaries could compromise model performance by forcing immediate responses without thought processes. To this end, in this paper, we introduce a novel attack scenario targeting the long thought processes of o1-like models and propose BoT (Break CoT), which can selectively break intrinsic reasoning mechanisms through backdoor attacks. BoT constructs poisoned datasets with designed triggers and injects backdoor by either supervised fine-tuning or direct preference optimization. When triggered, the model directly generates answers without thought processes, while maintaining normal reasoning capabilities for clean inputs. Extensive experiments on open-source o1-like models, including recent DeepSeek-R1, demonstrate that BoT nearly achieves high attack success rates while maintaining clean accuracy, highlighting the critical safety risk in current models. Furthermore, the relationship between task difficulty and helpfulness reveals a potential application for good, enabling users to customize model behavior based on task complexity. Code is available at https://github.com/zihao-ai/BoT{https://github.com/zihao-ai/BoT}.

Large language models (LLMs) such as OpenAI's o1 have demonstrated remarkable abilities in complex reasoning tasks by scaling test-time compute and exhibiting human-like deep thinking. However, we identify a phenomenon we term underthinking, where o1-like LLMs frequently switch between different reasoning thoughts without sufficiently exploring promising paths to reach a correct solution. This behavior leads to inadequate depth of reasoning and decreased performance, particularly on challenging mathematical problems. To systematically analyze this issue, we conduct experiments on three challenging test sets and two representative open-source o1-like models, revealing that frequent thought switching correlates with incorrect responses. We introduce a novel metric to quantify underthinking by measuring token efficiency in incorrect answers. To address underthinking, we propose a decoding strategy with thought switching penalty TIP that discourages premature transitions between thoughts, encouraging deeper exploration of each reasoning path. Experimental results demonstrate that our approach improves accuracy across challenging datasets without requiring model fine-tuning. Our findings contribute to understanding reasoning inefficiencies in o1-like LLMs and offer a practical solution to enhance their problem-solving capabilities.

The remarkable performance of models like the OpenAI o1 can be attributed to their ability to emulate human-like long-time thinking during inference. These models employ extended chain-of-thought (CoT) processes, exploring multiple strategies to enhance problem-solving capabilities. However, a critical question remains: How to intelligently and efficiently scale computational resources during testing. This paper presents the first comprehensive study on the prevalent issue of overthinking in these models, where excessive computational resources are allocated for simple problems with minimal benefit. We introduce novel efficiency metrics from both outcome and process perspectives to evaluate the rational use of computational resources by o1-like models. Using a self-training paradigm, we propose strategies to mitigate overthinking, streamlining reasoning processes without compromising accuracy. Experimental results show that our approach successfully reduces computational overhead while preserving model performance across a range of testsets with varying difficulty levels, such as GSM8K, MATH500, GPQA, and AIME.

The technical report introduces O1-CODER, an attempt to replicate OpenAI's o1 model with a focus on coding tasks. It integrates reinforcement learning (RL) and Monte Carlo Tree Search (MCTS) to enhance the model's System-2 thinking capabilities. The framework includes training a Test Case Generator (TCG) for standardized code testing, using MCTS to generate code data with reasoning processes, and iteratively fine-tuning the policy model to initially produce pseudocode, followed by the generation of the full code. The report also addresses the opportunities and challenges in deploying o1-like models in real-world applications, suggesting transitioning to the System-2 paradigm and highlighting the imperative for environment state updates. Updated model progress and experimental results will be reported in subsequent versions. All source code, curated datasets, as well as the derived models will be disclosed at https://github.com/ADaM-BJTU/O1-CODER .

Recently, o1-like models have drawn significant attention, where these models produce the long Chain-of-Thought (CoT) reasoning steps to improve the reasoning abilities of existing Large Language Models (LLMs). In this paper, to understand the qualities of these long CoTs and measure the critique abilities of existing LLMs on these long CoTs, we introduce the DeltaBench, including the generated long CoTs from different o1-like models (e.g., QwQ, DeepSeek-R1) for different reasoning tasks (e.g., Math, Code, General Reasoning), to measure the ability to detect errors in long CoT reasoning. Based on DeltaBench, we first perform fine-grained analysis of the generated long CoTs to discover the effectiveness and efficiency of different o1-like models. Then, we conduct extensive evaluations of existing process reward models (PRMs) and critic models to detect the errors of each annotated process, which aims to investigate the boundaries and limitations of existing PRMs and critic models. Finally, we hope that DeltaBench could guide developers to better understand the long CoT reasoning abilities of their models.

Recently, O1-like models have emerged as representative examples, illustrating the effectiveness of long chain-of-thought (CoT) in reasoning tasks such as math and coding tasks. In this paper, we introduce DRT-o1, an attempt to bring the success of long CoT to neural machine translation (MT). Specifically, in view of the literature books that might involve similes and metaphors, translating these texts to a target language is very difficult in practice due to cultural differences. In such cases, literal translation often fails to convey the intended meaning effectively. Even for professional human translators, considerable thought must be given to preserving semantics throughout the translation process. To simulate LLMs' long thought ability in MT, we first mine sentences containing similes or metaphors from existing literature books, and then develop a multi-agent framework to translate these sentences via long thought. In the multi-agent framework, a translator is used to iteratively translate the source sentence under the suggestions provided by an advisor. To ensure the effectiveness of the long thoughts, an evaluator is also employed to judge whether the translation in the current round is better than the previous one or not. In this manner, we collect tens of thousands of long-thought MT data, which is used to train our DRT-o1. The experimental results on literature translation demonstrate the effectiveness of the DRT-o1. Using Qwen2.5-7B and Qwen2.5-14B as the backbones, the improvement brought by DRT-o1 achieves 7.33~8.26 BLEU and 1.66~3.36 CometScore. Besides, DRT-o1-7B can outperform QwQ-32B-Preview by 7.82 BLEU and 1.46 CometScore, showing its effectiveness. The project is available at https://github.com/krystalan/DRT-o1

Large language models (LLMs), such as o1 from OpenAI, have demonstrated remarkable reasoning capabilities. o1 generates a long chain-of-thought (LongCoT) before answering a question. LongCoT allows LLMs to analyze problems, devise plans, reflect, and backtrack effectively. These actions empower LLM to solve complex problems. After the release of o1, many teams have attempted to replicate its LongCoT and reasoning capabilities. In terms of methods, they primarily rely on knowledge distillation with data from existing models with LongCoT capacities (e.g., OpenAI-o1, Qwen-QwQ, DeepSeek-R1-Preview), leaving significant uncertainties on systematically developing such reasoning abilities. In terms of data domains, these works focus narrowly on math while a few others include coding, limiting their generalizability. This paper introduces a novel approach to enable LLM's LongCoT capacity without distillation from o1-like models or expensive human annotations, where we bootstrap LongCoT (BOLT) from a standard instruct model. BOLT involves three stages: 1) LongCoT data bootstrapping with in-context learning on a standard instruct model; 2) LongCoT supervised finetuning; 3) online training to further refine LongCoT capacities. In BOLT, only a few in-context examples need to be constructed during the bootstrapping stage; in our experiments, we created 10 examples, demonstrating the feasibility of this approach. We use Llama-3.1-70B-Instruct to bootstrap LongCoT and apply our method to various model scales (7B, 8B, 70B). We achieve impressive performance on a variety of benchmarks, Arena-Hard, MT-Bench, WildBench, ZebraLogic, MATH500, which evaluate diverse task-solving and reasoning capabilities.

Recent studies have shown that making a model spend more time thinking through longer Chain of Thoughts (CoTs) enables it to gain significant improvements in complex reasoning tasks. While current researches continue to explore the benefits of increasing test-time compute by extending the CoT lengths of Large Language Models (LLMs), we are concerned about a potential issue hidden behind the current pursuit of test-time scaling: Would excessively scaling the CoT length actually bring adverse effects to a model's reasoning performance? Our explorations on mathematical reasoning tasks reveal an unexpected finding that scaling with longer CoTs can indeed impair the reasoning performance of LLMs in certain domains. Moreover, we discover that there exists an optimal scaled length distribution that differs across different domains. Based on these insights, we propose a Thinking-Optimal Scaling strategy. Our method first uses a small set of seed data with varying response length distributions to teach the model to adopt different reasoning efforts for deep thinking. Then, the model selects its shortest correct response under different reasoning efforts on additional problems for self-improvement. Our self-improved models built upon Qwen2.5-32B-Instruct outperform other distillation-based 32B o1-like models across various math benchmarks, and achieve performance on par with QwQ-32B-Preview.

We introduce MedXpertQA, a highly challenging and comprehensive benchmark to evaluate expert-level medical knowledge and advanced reasoning. MedXpertQA includes 4,460 questions spanning 17 specialties and 11 body systems. It includes two subsets, Text for text evaluation and MM for multimodal evaluation. Notably, MM introduces expert-level exam questions with diverse images and rich clinical information, including patient records and examination results, setting it apart from traditional medical multimodal benchmarks with simple QA pairs generated from image captions. MedXpertQA applies rigorous filtering and augmentation to address the insufficient difficulty of existing benchmarks like MedQA, and incorporates specialty board questions to improve clinical relevance and comprehensiveness. We perform data synthesis to mitigate data leakage risk and conduct multiple rounds of expert reviews to ensure accuracy and reliability. We evaluate 16 leading models on MedXpertQA. Moreover, medicine is deeply connected to real-world decision-making, providing a rich and representative setting for assessing reasoning abilities beyond mathematics and code. To this end, we develop a reasoning-oriented subset to facilitate the assessment of o1-like models.

This paper introduces an approach for training o1-like RAG models that retrieve and reason over relevant information step by step before generating the final answer. Conventional RAG methods usually perform a single retrieval step before the generation process, which limits their effectiveness in addressing complex queries due to imperfect retrieval results. In contrast, our proposed method, CoRAG (Chain-of-Retrieval Augmented Generation), allows the model to dynamically reformulate the query based on the evolving state. To train CoRAG effectively, we utilize rejection sampling to automatically generate intermediate retrieval chains, thereby augmenting existing RAG datasets that only provide the correct final answer. At test time, we propose various decoding strategies to scale the model's test-time compute by controlling the length and number of sampled retrieval chains. Experimental results across multiple benchmarks validate the efficacy of CoRAG, particularly in multi-hop question answering tasks, where we observe more than 10 points improvement in EM score compared to strong baselines. On the KILT benchmark, CoRAG establishes a new state-of-the-art performance across a diverse range of knowledge-intensive tasks. Furthermore, we offer comprehensive analyses to understand the scaling behavior of CoRAG, laying the groundwork for future research aimed at developing factual and grounded foundation models.

We demonstrate LLM agent specification gaming by instructing models to win against a chess engine. We find reasoning models like o1 preview and DeepSeek-R1 will often hack the benchmark by default, while language models like GPT-4o and Claude 3.5 Sonnet need to be told that normal play won't work to hack. We improve upon prior work like (Hubinger et al., 2024; Meinke et al., 2024; Weij et al., 2024) by using realistic task prompts and avoiding excess nudging. Our results suggest reasoning models may resort to hacking to solve difficult problems, as observed in OpenAI (2024)'s o1 Docker escape during cyber capabilities testing.

We present DocPuzzle, a rigorously constructed benchmark for evaluating long-context reasoning capabilities in large language models (LLMs). This benchmark comprises 100 expert-level QA problems requiring multi-step reasoning over long real-world documents. To ensure the task quality and complexity, we implement a human-AI collaborative annotation-validation pipeline. DocPuzzle introduces an innovative evaluation framework that mitigates guessing bias through checklist-guided process analysis, establishing new standards for assessing reasoning capacities in LLMs. Our evaluation results show that: 1)Advanced slow-thinking reasoning models like o1-preview(69.7%) and DeepSeek-R1(66.3%) significantly outperform best general instruct models like Claude 3.5 Sonnet(57.7%); 2)Distilled reasoning models like DeepSeek-R1-Distill-Qwen-32B(41.3%) falls far behind the teacher model, suggesting challenges to maintain the generalization of reasoning capabilities relying solely on distillation.

While Large Language Models (LLMs) have demonstrated remarkable capabilities in scientific tasks, existing evaluation frameworks primarily assess their performance using rich contextual inputs, overlooking their ability to generate novel ideas from minimal information. We introduce LiveIdeaBench, a comprehensive benchmark that evaluates LLMs' scientific creativity and divergent thinking capabilities using single-keyword prompts. Drawing from Guilford's creativity theory, our framework employs a dynamic panel of state-of-the-art LLMs to assess generated ideas across four key dimensions: originality, feasibility, fluency, and flexibility. Through extensive experimentation with 20 leading models across 1,180 keywords spanning 18 scientific domains, we reveal that scientific creative ability shows distinct patterns from general intelligence metrics. Notably, our results demonstrate that models like QwQ-32B-preview achieve comparable creative performance to top-tier models like o1-preview, despite significant gaps in their general intelligence scores. These findings highlight the importance of specialized evaluation frameworks for scientific creativity and suggest that the development of creative capabilities in LLMs may follow different trajectories than traditional problem-solving abilities.

Recent breakthroughs in large language models (LLMs) exemplified by the impressive mathematical and scientific reasoning capabilities of the o1 model have spotlighted the critical importance of high-quality training data in advancing LLM performance across STEM disciplines. While the mathematics community has benefited from a growing body of curated datasets, the scientific domain at the higher education level has long suffered from a scarcity of comparable resources. To address this gap, we present SCP-116K, a new large-scale dataset of 116,756 high-quality problem-solution pairs, automatically extracted from heterogeneous sources using a streamlined and highly generalizable pipeline. Our approach involves stringent filtering to ensure the scientific rigor and educational level of the extracted materials, while maintaining adaptability for future expansions or domain transfers. By openly releasing both the dataset and the extraction pipeline, we seek to foster research on scientific reasoning, enable comprehensive performance evaluations of new LLMs, and lower the barrier to replicating the successes of advanced models like o1 in the broader science community. We believe SCP-116K will serve as a critical resource, catalyzing progress in high-level scientific reasoning tasks and promoting further innovations in LLM development. The dataset and code are publicly available at https://github.com/AQA6666/SCP-116K-open.

In this work, we aim to develop an MLLM that understands and solves questions by learning to create each intermediate step of the reasoning involved till the final answer. To this end, we propose Collective Monte Carlo Tree Search (CoMCTS), a new learning-to-reason method for MLLMs, which introduces the concept of collective learning into ``tree search'' for effective and efficient reasoning-path searching and learning. The core idea of CoMCTS is to leverage collective knowledge from multiple models to collaboratively conjecture, search and identify effective reasoning paths toward correct answers via four iterative operations including Expansion, Simulation and Error Positioning, Backpropagation, and Selection. Using CoMCTS, we construct Mulberry-260k, a multimodal dataset with a tree of rich, explicit and well-defined reasoning nodes for each question. With Mulberry-260k, we perform collective SFT to train our model, Mulberry, a series of MLLMs with o1-like step-by-step Reasoning and Reflection capabilities. Extensive experiments demonstrate the superiority of our proposed methods on various benchmarks. Code will be available at https://github.com/HJYao00/Mulberry

Recently, long-thought reasoning LLMs, such as OpenAI's O1, adopt extended reasoning processes similar to how humans ponder over complex problems. This reasoning paradigm significantly enhances the model's problem-solving abilities and has achieved promising results. However, long-thought reasoning process leads to a substantial increase in inference time. A pressing challenge is reducing the inference overhead of long-thought LLMs while ensuring accuracy. In this paper, we experimentally demonstrate that long-thought reasoning models struggle to effectively allocate token budgets based on problem difficulty and reasoning redundancies. To address this, we propose Length-Harmonizing Fine-Tuning (O1-Pruner), aiming at minimizing reasoning overhead while maintaining accuracy. This effective fine-tuning method first estimates the LLM's baseline performance through pre-sampling and then uses RL-style fine-tuning to encourage the model to generate shorter reasoning processes under accuracy constraints. This allows the model to achieve efficient reasoning with lower redundancy while maintaining accuracy. Experiments on various mathematical reasoning benchmarks show that O1-Pruner not only significantly reduces inference overhead but also achieves higher accuracy, providing a novel and promising solution to this challenge. Our code is coming soon at https://github.com/StarDewXXX/O1-Pruner

Recently, slow-thinking reasoning systems, built upon large language models (LLMs), have garnered widespread attention by scaling the thinking time during inference. There is also growing interest in adapting this capability to multimodal large language models (MLLMs). Given that MLLMs handle more complex data semantics across different modalities, it is intuitively more challenging to implement multimodal slow-thinking systems. To address this issue, in this paper, we explore a straightforward approach by fine-tuning a capable MLLM with a small amount of textual long-form thought data, resulting in a multimodal slow-thinking system, Virgo (Visual reasoning with long thought). We find that these long-form reasoning processes, expressed in natural language, can be effectively transferred to MLLMs. Moreover, it seems that such textual reasoning data can be even more effective than visual reasoning data in eliciting the slow-thinking capacities of MLLMs. While this work is preliminary, it demonstrates that slow-thinking capacities are fundamentally associated with the language model component, which can be transferred across modalities or domains. This finding can be leveraged to guide the development of more powerful slow-thinking reasoning systems. We release our resources at https://github.com/RUCAIBox/Virgo.

This paper presents an advanced mathematical problem-solving framework, LLaMA-Berry, for enhancing the mathematical reasoning ability of Large Language Models (LLMs). The framework combines Monte Carlo Tree Search (MCTS) with iterative Self-Refine to optimize the reasoning path and utilizes a pairwise reward model to evaluate different paths globally. By leveraging the self-critic and rewriting capabilities of LLMs, Self-Refine applied to MCTS (SR-MCTS) overcomes the inefficiencies and limitations of conventional step-wise and greedy search algorithms by fostering a more efficient exploration of solution spaces. Pairwise Preference Reward Model~(PPRM), inspired by Reinforcement Learning from Human Feedback (RLHF), is then used to model pairwise preferences between solutions, utilizing an Enhanced Borda Count (EBC) method to synthesize these preferences into a global ranking score to find better answers. This approach addresses the challenges of scoring variability and non-independent distributions in mathematical reasoning tasks. The framework has been tested on general and advanced benchmarks, showing superior performance in terms of search efficiency and problem-solving capability compared to existing methods like ToT and rStar, particularly in complex Olympiad-level benchmarks, including GPQA, AIME24 and AMC23.

The reasoning capabilities of advanced large language models (LLMs) like o1 have revolutionized artificial intelligence applications. Nevertheless, evaluating and optimizing complex reasoning processes remain significant challenges due to diverse policy distributions and the inherent limitations of human effort and accuracy. In this paper, we present AURORA, a novel automated framework for training universal process reward models (PRMs) using ensemble prompting and reverse verification. The framework employs a two-phase approach: First, it uses diverse prompting strategies and ensemble methods to perform automated annotation and evaluation of processes, ensuring robust assessments for reward learning. Second, it leverages practical reference answers for reverse verification, enhancing the model's ability to validate outputs and improving training accuracy. To assess the framework's performance, we extend beyond the existing ProcessBench benchmark by introducing UniversalBench, which evaluates reward predictions across full trajectories under diverse policy distribtion with long Chain-of-Thought (CoT) outputs. Experimental results demonstrate that AURORA enhances process evaluation accuracy, improves PRMs' accuracy for diverse policy distributions and long-CoT responses. The project will be open-sourced at https://auroraprm.github.io/. The Universal-PRM-7B is available at https://huggingface.co/infly/Universal-PRM-7B.

Reinforcement Fine-Tuning (RFT) in Large Reasoning Models like OpenAI o1 learns from feedback on its answers, which is especially useful in applications when fine-tuning data is scarce. Recent open-source work like DeepSeek-R1 demonstrates that reinforcement learning with verifiable reward is one key direction in reproducing o1. While the R1-style model has demonstrated success in language models, its application in multi-modal domains remains under-explored. This work introduces Visual Reinforcement Fine-Tuning (Visual-RFT), which further extends the application areas of RFT on visual tasks. Specifically, Visual-RFT first uses Large Vision-Language Models (LVLMs) to generate multiple responses containing reasoning tokens and final answers for each input, and then uses our proposed visual perception verifiable reward functions to update the model via the policy optimization algorithm such as Group Relative Policy Optimization (GRPO). We design different verifiable reward functions for different perception tasks, such as the Intersection over Union (IoU) reward for object detection. Experimental results on fine-grained image classification, few-shot object detection, reasoning grounding, as well as open-vocabulary object detection benchmarks show the competitive performance and advanced generalization ability of Visual-RFT compared with Supervised Fine-tuning (SFT). For example, Visual-RFT improves accuracy by 24.3% over the baseline in one-shot fine-grained image classification with around 100 samples. In few-shot object detection, Visual-RFT also exceeds the baseline by 21.9 on COCO's two-shot setting and 15.4 on LVIS. Our Visual-RFT represents a paradigm shift in fine-tuning LVLMs, offering a data-efficient, reward-driven approach that enhances reasoning and adaptability for domain-specific tasks.

With the increasing code reasoning capabilities of existing large language models (LLMs) and breakthroughs in reasoning models like OpenAI o1 and o3, there is a growing need to develop more challenging and comprehensive benchmarks that effectively test their sophisticated competition-level coding abilities. Existing benchmarks, like LiveCodeBench and USACO, fall short due to the unavailability of private test cases, lack of support for special judges, and misaligned execution environments. To bridge this gap, we introduce CodeElo, a standardized competition-level code generation benchmark that effectively addresses all these challenges for the first time. CodeElo benchmark is mainly based on the official CodeForces platform and tries to align with the platform as much as possible. We compile the recent six months of contest problems on CodeForces with detailed information such as contest divisions, problem difficulty ratings, and problem algorithm tags. We introduce a unique judging method in which problems are submitted directly to the platform and develop a reliable Elo rating calculation system that aligns with the platform and is comparable with human participants but has lower variance. By testing on our CodeElo, we provide the Elo ratings of 30 existing popular open-source and 3 proprietary LLMs for the first time. The results show that o1-mini and QwQ-32B-Preview stand out significantly, achieving Elo ratings of 1578 and 1261, respectively, while other models struggle even with the easiest problems, placing in the lowest 20 percent among all human participants. Detailed analysis experiments are also conducted to provide insights into performance across algorithms and comparisons between using C++ and Python, which can suggest directions for future studies.

Scaling language models to handle longer contexts introduces substantial memory challenges due to the growing cost of key-value (KV) caches. Motivated by the efficiency gains of hybrid models and the broad availability of pretrained large transformer backbones, we explore transitioning transformer models into hybrid architectures for a more efficient generation. In this work, we propose LightTransfer, a lightweight method that transforms models such as LLaMA into hybrid variants. Our approach identifies lazy layers -- those focusing on recent or initial tokens -- and replaces their full attention with streaming attention. This transformation can be performed without any training for long-context understanding tasks or with minimal fine-tuning for o1-like long reasoning generation tasks that require stronger reasoning capabilities. Experiments across diverse benchmarks and models (e.g., LLaMA, Mistral, QwQ-STILL) demonstrate that, even when half of the layers are identified as lazy, LightTransfer achieves up to 2.17times throughput improvement with minimal performance loss (<1.5% on LongBench) and achieves 53.3\% on math benchmark AIME24 of advanced o1-like long reasoning model QwQ-STILL.

Large reasoning models (LRMs) like OpenAI-o1 have demonstrated impressive long stepwise reasoning capabilities through large-scale reinforcement learning. However, their extended reasoning processes often suffer from knowledge insufficiency, leading to frequent uncertainties and potential errors. To address this limitation, we introduce Search-o1, a framework that enhances LRMs with an agentic retrieval-augmented generation (RAG) mechanism and a Reason-in-Documents module for refining retrieved documents. Search-o1 integrates an agentic search workflow into the reasoning process, enabling dynamic retrieval of external knowledge when LRMs encounter uncertain knowledge points. Additionally, due to the verbose nature of retrieved documents, we design a separate Reason-in-Documents module to deeply analyze the retrieved information before injecting it into the reasoning chain, minimizing noise and preserving coherent reasoning flow. Extensive experiments on complex reasoning tasks in science, mathematics, and coding, as well as six open-domain QA benchmarks, demonstrate the strong performance of Search-o1. This approach enhances the trustworthiness and applicability of LRMs in complex reasoning tasks, paving the way for more reliable and versatile intelligent systems. The code is available at https://github.com/sunnynexus/Search-o1.

Large reasoning models (LRMs) like OpenAI-o1 and DeepSeek-R1 have demonstrated remarkable capabilities in complex reasoning tasks through the utilization of long Chain-of-thought (CoT). However, these models often suffer from hallucinations and inefficiencies due to their reliance solely on internal reasoning processes. In this paper, we introduce START (Self-Taught Reasoner with Tools), a novel tool-integrated long CoT reasoning LLM that significantly enhances reasoning capabilities by leveraging external tools. Through code execution, START is capable of performing complex computations, self-checking, exploring diverse methods, and self-debugging, thereby addressing the limitations of LRMs. The core innovation of START lies in its self-learning framework, which comprises two key techniques: 1) Hint-infer: We demonstrate that inserting artificially designed hints (e.g., ``Wait, maybe using Python here is a good idea.'') during the inference process of a LRM effectively stimulates its ability to utilize external tools without the need for any demonstration data. Hint-infer can also serve as a simple and effective sequential test-time scaling method; 2) Hint Rejection Sampling Fine-Tuning (Hint-RFT): Hint-RFT combines Hint-infer and RFT by scoring, filtering, and modifying the reasoning trajectories with tool invocation generated by a LRM via Hint-infer, followed by fine-tuning the LRM. Through this framework, we have fine-tuned the QwQ-32B model to achieve START. On PhD-level science QA (GPQA), competition-level math benchmarks (AMC23, AIME24, AIME25), and the competition-level code benchmark (LiveCodeBench), START achieves accuracy rates of 63.6%, 95.0%, 66.7%, 47.1%, and 47.3%, respectively. It significantly outperforms the base QwQ-32B and achieves performance comparable to the state-of-the-art open-weight model R1-Distill-Qwen-32B and the proprietary model o1-Preview.

Evaluations of Large Language Models (LLMs) on knowledge-intensive tasks and factual accuracy often focus on high-resource languages primarily because datasets for low-resource languages (LRLs) are scarce. In this paper, we present Uhura -- a new benchmark that focuses on two tasks in six typologically-diverse African languages, created via human translation of existing English benchmarks. The first dataset, Uhura-ARC-Easy, is composed of multiple-choice science questions. The second, Uhura-TruthfulQA, is a safety benchmark testing the truthfulness of models on topics including health, law, finance, and politics. We highlight the challenges creating benchmarks with highly technical content for LRLs and outline mitigation strategies. Our evaluation reveals a significant performance gap between proprietary models such as GPT-4o and o1-preview, and Claude models, and open-source models like Meta's LLaMA and Google's Gemma. Additionally, all models perform better in English than in African languages. These results indicate that LMs struggle with answering scientific questions and are more prone to generating false claims in low-resource African languages. Our findings underscore the necessity for continuous improvement of multilingual LM capabilities in LRL settings to ensure safe and reliable use in real-world contexts. We open-source the Uhura Benchmark and Uhura Platform to foster further research and development in NLP for LRLs.

Large Language Models (LLMs) have achieved human-level proficiency across diverse tasks, but their ability to perform rigorous mathematical problem solving remains an open challenge. In this work, we investigate a fundamental yet computationally intractable problem: determining whether a given multivariate polynomial is nonnegative. This problem, closely related to Hilbert's Seventeenth Problem, plays a crucial role in global polynomial optimization and has applications in various fields. First, we introduce SoS-1K, a meticulously curated dataset of approximately 1,000 polynomials, along with expert-designed reasoning instructions based on five progressively challenging criteria. Evaluating multiple state-of-the-art LLMs, we find that without structured guidance, all models perform only slightly above the random guess baseline 50%. However, high-quality reasoning instructions significantly improve accuracy, boosting performance up to 81%. Furthermore, our 7B model, SoS-7B, fine-tuned on SoS-1K for just 4 hours, outperforms the 671B DeepSeek-V3 and GPT-4o-mini in accuracy while only requiring 1.8% and 5% of the computation time needed for letters, respectively. Our findings highlight the potential of LLMs to push the boundaries of mathematical reasoning and tackle NP-hard problems.

The growing power of large language models (LLMs) has revolutionized how people access and utilize information. Notably, the LLMs excel at performing fine-grained data representation, which facilitates precise retrieval of information. They also generate high-quality answers based on external references, enabling the production of useful knowledge. The recent introduction of reasoning models, like OpenAI O1 and DeepSeek R1, marks another leap forward, highlighting LLMs' ability to think progressively before delivering final answers. This breakthrough significantly improves the ability to address complex tasks, e.g., coding and math proofs. Inspired by this progress, we aim to develop similar capabilities for retrieval models, which hold great promise for tackling critical challenges in the field, including multi-task retrieval, zero-shot retrieval, and tasks requiring intensive reasoning of complex relationships. With this motivation, we propose a novel approach called O1 Embedder, which generates useful thoughts for the input query before making retrieval for the target documents. To realize this objective, we conquer two technical difficulties. First, we design a data synthesis workflow, creating training signals for O1 Embedder by generating initial thoughts from an LLM-expert and subsequently refining them using a retrieval committee. Second, we optimize the training process, enabling a pre-trained model to be jointly fine-tuned to generate retrieval thoughts via behavior cloning and perform dense retrieval through contrastive learning. Our approach is evaluated by comprehensive experiments, where substantial improvements are achieved across 12 popular datasets, spanning both in-domain and out-of-domain scenarios. These results highlight O1 Embedder's remarkable accuracy and generalizability, paving the way for the development of next-generation IR foundation models.

Existing benchmarks do not test Large Multimodal Models (LMMs) on their interactive intelligence with human users which is vital for developing general-purpose AI assistants. We design InterFeedback, an interactive framework, which can be applied to any LMM and dataset to assess this ability autonomously. On top of this, we introduce InterFeedback-Bench which evaluates interactive intelligence using two representative datasets, MMMU-Pro and MathVerse, to test 10 different open-source LMMs. Additionally, we present InterFeedback-Human, a newly collected dataset of 120 cases designed for manually testing interactive performance in leading models such as OpenAI-o1 and Claude-3.5-Sonnet. Our evaluation results show that even state-of-the-art LMM (like OpenAI-o1) can correct their results through human feedback less than 50%. Our findings point to the need for methods that can enhance the LMMs' capability to interpret and benefit from feedback.

Run-time steering strategies like Medprompt are valuable for guiding large language models (LLMs) to top performance on challenging tasks. Medprompt demonstrates that a general LLM can be focused to deliver state-of-the-art performance on specialized domains like medicine by using a prompt to elicit a run-time strategy involving chain of thought reasoning and ensembling. OpenAI's o1-preview model represents a new paradigm, where a model is designed to do run-time reasoning before generating final responses. We seek to understand the behavior of o1-preview on a diverse set of medical challenge problem benchmarks. Following on the Medprompt study with GPT-4, we systematically evaluate the o1-preview model across various medical benchmarks. Notably, even without prompting techniques, o1-preview largely outperforms the GPT-4 series with Medprompt. We further systematically study the efficacy of classic prompt engineering strategies, as represented by Medprompt, within the new paradigm of reasoning models. We found that few-shot prompting hinders o1's performance, suggesting that in-context learning may no longer be an effective steering approach for reasoning-native models. While ensembling remains viable, it is resource-intensive and requires careful cost-performance optimization. Our cost and accuracy analysis across run-time strategies reveals a Pareto frontier, with GPT-4o representing a more affordable option and o1-preview achieving state-of-the-art performance at higher cost. Although o1-preview offers top performance, GPT-4o with steering strategies like Medprompt retains value in specific contexts. Moreover, we note that the o1-preview model has reached near-saturation on many existing medical benchmarks, underscoring the need for new, challenging benchmarks. We close with reflections on general directions for inference-time computation with LLMs.

OpenAI o1 represents a significant milestone in Artificial Inteiligence, which achieves expert-level performances on many challanging tasks that require strong reasoning ability.OpenAI has claimed that the main techinique behinds o1 is the reinforcement learining. Recent works use alternative approaches like knowledge distillation to imitate o1's reasoning style, but their effectiveness is limited by the capability ceiling of the teacher model. Therefore, this paper analyzes the roadmap to achieving o1 from the perspective of reinforcement learning, focusing on four key components: policy initialization, reward design, search, and learning. Policy initialization enables models to develop human-like reasoning behaviors, equipping them with the ability to effectively explore solution spaces for complex problems. Reward design provides dense and effective signals via reward shaping or reward modeling, which is the guidance for both search and learning. Search plays a crucial role in generating high-quality solutions during both training and testing phases, which can produce better solutions with more computation. Learning utilizes the data generated by search for improving policy, which can achieve the better performance with more parameters and more searched data. Existing open-source projects that attempt to reproduce o1 can be seem as a part or a variant of our roadmap. Collectively, these components underscore how learning and search drive o1's advancement, making meaningful contributions to the development of LLM.

Recent advancements in large language models (LLMs) have led to significant breakthroughs in mathematical reasoning capabilities. However, existing benchmarks like GSM8K or MATH are now being solved with high accuracy (e.g., OpenAI o1 achieves 94.8% on MATH dataset), indicating their inadequacy for truly challenging these models. To bridge this gap, we propose a comprehensive and challenging benchmark specifically designed to assess LLMs' mathematical reasoning at the Olympiad level. Unlike existing Olympiad-related benchmarks, our dataset focuses exclusively on mathematics and comprises a vast collection of 4428 competition-level problems with rigorous human annotation. These problems are meticulously categorized into over 33 sub-domains and span more than 10 distinct difficulty levels, enabling a holistic assessment of model performance in Olympiad-mathematical reasoning. Furthermore, we conducted an in-depth analysis based on this benchmark. Our experimental results show that even the most advanced models, OpenAI o1-mini and OpenAI o1-preview, struggle with highly challenging Olympiad-level problems, with 60.54% and 52.55% accuracy, highlighting significant challenges in Olympiad-level mathematical reasoning.

Math reasoning is becoming an ever increasing area of focus as we scale large language models. However, even the previously-toughest evals like MATH are now close to saturated by frontier models (90.0% for o1-mini and 86.5% for Gemini 1.5 Pro). We introduce HARP, Human Annotated Reasoning Problems (for Math), consisting of 5,409 problems from the US national math competitions (A(J)HSME, AMC, AIME, USA(J)MO). Of these, 4,780 have answers that are automatically check-able (with libraries such as SymPy). These problems range six difficulty levels, with frontier models performing relatively poorly on the hardest bracket of 197 problems (average accuracy 41.1% for o1-mini, and 9.6% for Gemini 1.5 Pro). Our dataset also features multiple choices (for 4,110 problems) and an average of two human-written, ground-truth solutions per problem, offering new avenues of research that we explore briefly. We report evaluations for many frontier models and share some interesting analyses, such as demonstrating that frontier models across families intrinsically scale their inference-time compute for more difficult problems. Finally, we open source all code used for dataset construction (including scraping) and all code for evaluation (including answer checking) to enable future research at: https://github.com/aadityasingh/HARP.

In "Embers of Autoregression" (McCoy et al., 2023), we showed that several large language models (LLMs) have some important limitations that are attributable to their origins in next-word prediction. Here we investigate whether these issues persist with o1, a new system from OpenAI that differs from previous LLMs in that it is optimized for reasoning. We find that o1 substantially outperforms previous LLMs in many cases, with particularly large improvements on rare variants of common tasks (e.g., forming acronyms from the second letter of each word in a list, rather than the first letter). Despite these quantitative improvements, however, o1 still displays the same qualitative trends that we observed in previous systems. Specifically, o1 - like previous LLMs - is sensitive to the probability of examples and tasks, performing better and requiring fewer "thinking tokens" in high-probability settings than in low-probability ones. These results show that optimizing a language model for reasoning can mitigate but might not fully overcome the language model's probability sensitivity.

Recently, "visual o1" began to enter people's vision, with expectations that this slow-thinking design can solve visual reasoning tasks, especially geometric math problems. However, the reality is that current LVLMs (Large Vision Language Models) can hardly even accurately copy a geometric figure, let alone truly understand the complex inherent logic and spatial relationships within geometric shapes. We believe accurate copying (strong perception) is the first step to visual o1. Accordingly, we introduce the concept of "slow perception" (SP), which guides the model to gradually perceive basic point-line combinations, as our humans, reconstruct complex geometric structures progressively. There are two-fold stages in SP: a) perception decomposition. Perception is not instantaneous. In this stage, complex geometric figures are broken down into basic simple units to unify geometry representation. b) perception flow, which acknowledges that accurately tracing a line is not an easy task. This stage aims to avoid "long visual jumps" in regressing line segments by using a proposed "perceptual ruler" to trace each line stroke-by-stroke. Surprisingly, such a human-like perception manner enjoys an inference time scaling law -- the slower, the better. Researchers strive to speed up the model's perception in the past, but we slow it down again, allowing the model to read the image step-by-step and carefully.

Air pollution constitutes a global problem of paramount importance that affects not only human health, but also the environment. The existence of spatial and temporal data regarding the concentrations of pollutants is crucial for performing air pollution studies and monitor emissions. However, although observation data presents great temporal coverage, the number of stations is very limited and they are usually built in more populated areas. The main objective of this work is to create models capable of inferring pollutant concentrations in locations where no observation data exists. A machine learning model, more specifically the random forest model, was developed for predicting concentrations in the Iberian Peninsula in 2019 for five selected pollutants: NO_2, O_3 SO_2, PM10, and PM2.5. Model features include satellite measurements, meteorological variables, land use classification, temporal variables (month, day of year), and spatial variables (latitude, longitude, altitude). The models were evaluated using various methods, including station 10-fold cross-validation, in which in each fold observations from 10\% of the stations are used as testing data and the rest as training data. The R^2, RMSE and mean bias were determined for each model. The NO_2 and O_3 models presented good values of R^2, 0.5524 and 0.7462, respectively. However, the SO_2, PM10, and PM2.5 models performed very poorly in this regard, with R^2 values of -0.0231, 0.3722, and 0.3303, respectively. All models slightly overestimated the ground concentrations, except the O_3 model. All models presented acceptable cross-validation RMSE, except the O_3 and PM10 models where the mean value was a little higher (12.5934 mu g/m^3 and 10.4737 mu g/m^3, respectively).

Triggered by the realization that AI emulators can rival the performance of traditional numerical weather prediction models running on HPC systems, there is now an increasing number of large AI models that address use cases such as forecasting, downscaling, or nowcasting. While the parallel developments in the AI literature focus on foundation models -- models that can be effectively tuned to address multiple, different use cases -- the developments on the weather and climate side largely focus on single-use cases with particular emphasis on mid-range forecasting. We close this gap by introducing Prithvi WxC, a 2.3 billion parameter foundation model developed using 160 variables from the Modern-Era Retrospective Analysis for Research and Applications, Version 2 (MERRA-2). Prithvi WxC employs an encoder-decoder-based architecture, incorporating concepts from various recent transformer models to effectively capture both regional and global dependencies in the input data. The model has been designed to accommodate large token counts to model weather phenomena in different topologies at fine resolutions. Furthermore, it is trained with a mixed objective that combines the paradigms of masked reconstruction with forecasting. We test the model on a set of challenging downstream tasks namely: Autoregressive rollout forecasting, Downscaling, Gravity wave flux parameterization, and Extreme events estimation. The pretrained model with 2.3 billion parameters, along with the associated fine-tuning workflows, has been publicly released as an open-source contribution via Hugging Face.

Deep learning foundation models are revolutionizing many facets of science by leveraging vast amounts of data to learn general-purpose representations that can be adapted to tackle diverse downstream tasks. Foundation models hold the promise to also transform our ability to model our planet and its subsystems by exploiting the vast expanse of Earth system data. Here we introduce Aurora, a large-scale foundation model of the atmosphere trained on over a million hours of diverse weather and climate data. Aurora leverages the strengths of the foundation modelling approach to produce operational forecasts for a wide variety of atmospheric prediction problems, including those with limited training data, heterogeneous variables, and extreme events. In under a minute, Aurora produces 5-day global air pollution predictions and 10-day high-resolution weather forecasts that outperform state-of-the-art classical simulation tools and the best specialized deep learning models. Taken together, these results indicate that foundation models can transform environmental forecasting.

Diffusion models excel in high-quality generation but suffer from slow inference due to iterative sampling. While recent methods have successfully transformed diffusion models into one-step generators, they neglect model size reduction, limiting their applicability in compute-constrained scenarios. This paper aims to develop small, efficient one-step diffusion models based on the powerful rectified flow framework, by exploring joint compression of inference steps and model size. The rectified flow framework trains one-step generative models using two operations, reflow and distillation. Compared with the original framework, squeezing the model size brings two new challenges: (1) the initialization mismatch between large teachers and small students during reflow; (2) the underperformance of naive distillation on small student models. To overcome these issues, we propose Annealing Reflow and Flow-Guided Distillation, which together comprise our SlimFlow framework. With our novel framework, we train a one-step diffusion model with an FID of 5.02 and 15.7M parameters, outperforming the previous state-of-the-art one-step diffusion model (FID=6.47, 19.4M parameters) on CIFAR10. On ImageNet 64times64 and FFHQ 64times64, our method yields small one-step diffusion models that are comparable to larger models, showcasing the effectiveness of our method in creating compact, efficient one-step diffusion models.

Global climate models typically operate at a grid resolution of hundreds of kilometers and fail to resolve atmospheric mesoscale processes, e.g., clouds, precipitation, and gravity waves (GWs). Model representation of these processes and their sources is essential to the global circulation and planetary energy budget, but subgrid scale contributions from these processes are often only approximately represented in models using parameterizations. These parameterizations are subject to approximations and idealizations, which limit their capability and accuracy. The most drastic of these approximations is the "single-column approximation" which completely neglects the horizontal evolution of these processes, resulting in key biases in current climate models. With a focus on atmospheric GWs, we present the first-ever global simulation of atmospheric GW fluxes using machine learning (ML) models trained on the WINDSET dataset to emulate global GW emulation in the atmosphere, as an alternative to traditional single-column parameterizations. Using an Attention U-Net-based architecture trained on globally resolved GW momentum fluxes, we illustrate the importance and effectiveness of global nonlocality, when simulating GWs using data-driven schemes.

As language models scale up, it becomes increasingly expensive to verify research ideas because conclusions on small models do not trivially transfer to large ones. A possible solution is to establish a generic system that directly predicts some metrics for large models solely based on the results and hyperparameters from small models. Existing methods based on scaling laws require hyperparameter search on the largest models, which is impractical with limited resources. We address this issue by presenting our discoveries indicating that Maximal Update parametrization (Mup) enables accurate fitting of scaling laws for hyperparameters close to common loss basins, without any search. Thus, different models can be directly compared on large scales with loss prediction even before the training starts. We propose a new paradigm as a first step towards reliable academic research for any model scale without heavy computation. Code is publicly available at https://github.com/cofe-ai/Mu-scaling.

Full-complexity Earth system models (ESMs) are computationally very expensive, limiting their use in exploring the climate outcomes of multiple emission pathways. More efficient emulators that approximate ESMs can directly map emissions onto climate outcomes, and benchmarks are being used to evaluate their accuracy on standardized tasks and datasets. We investigate a popular benchmark in data-driven climate emulation, ClimateBench, on which deep learning-based emulators are currently achieving the best performance. We implement a linear regression-based emulator, akin to pattern scaling, and find that it outperforms the incumbent 100M-parameter deep learning foundation model, ClimaX, on 3 out of 4 regionally-resolved surface-level climate variables. While emulating surface temperature is expected to be predominantly linear, this result is surprising for emulating precipitation. We identify that this outcome is a result of high levels of internal variability in the benchmark targets. To address internal variability, we update the benchmark targets with ensemble averages from the MPI-ESM1.2-LR model that contain 50 instead of 3 climate simulations per emission pathway. Using the new targets, we show that linear pattern scaling continues to be more accurate on temperature, but can be outperformed by a deep learning-based model for emulating precipitation. We publish our code, data, and an interactive tutorial at github.com/blutjens/climate-emulator.

This work investigates the use of smooth neural networks for modeling dynamic variations of implicit surfaces under the level set equation (LSE). For this, it extends the representation of neural implicit surfaces to the space-time R^3times R, which opens up mechanisms for continuous geometric transformations. Examples include evolving an initial surface towards general vector fields, smoothing and sharpening using the mean curvature equation, and interpolations of initial conditions. The network training considers two constraints. A data term is responsible for fitting the initial condition to the corresponding time instant, usually R^3 times {0}. Then, a LSE term forces the network to approximate the underlying geometric evolution given by the LSE, without any supervision. The network can also be initialized based on previously trained initial conditions, resulting in faster convergence compared to the standard approach.

Recent advancements in artificial intelligence (AI) for numerical weather prediction (NWP) have significantly transformed atmospheric modeling. AI NWP models outperform traditional physics-based systems, such as the Integrated Forecast System (IFS), across several global metrics while requiring fewer computational resources. However, existing AI NWP models face limitations related to training datasets and timestep choices, often resulting in artifacts that reduce model performance. To address these challenges, we introduce the Community Research Earth Digital Intelligence Twin (CREDIT) framework, developed at NSF NCAR. CREDIT provides a flexible, scalable, and user-friendly platform for training and deploying AI-based atmospheric models on high-performance computing systems. It offers an end-to-end pipeline for data preprocessing, model training, and evaluation, democratizing access to advanced AI NWP capabilities. We demonstrate CREDIT's potential through WXFormer, a novel deterministic vision transformer designed to predict atmospheric states autoregressively, addressing common AI NWP issues like compounding error growth with techniques such as spectral normalization, padding, and multi-step training. Additionally, to illustrate CREDIT's flexibility and state-of-the-art model comparisons, we train the FUXI architecture within this framework. Our findings show that both FUXI and WXFormer, trained on six-hourly ERA5 hybrid sigma-pressure levels, generally outperform IFS HRES in 10-day forecasts, offering potential improvements in efficiency and forecast accuracy. CREDIT's modular design enables researchers to explore various models, datasets, and training configurations, fostering innovation within the scientific community.

State space models (SSM) have recently been shown to be very effective as a deep learning layer as a promising alternative to sequence models such as RNNs, CNNs, or Transformers. The first version to show this potential was the S4 model, which is particularly effective on tasks involving long-range dependencies by using a prescribed state matrix called the HiPPO matrix. While this has an interpretable mathematical mechanism for modeling long dependencies, it introduces a custom representation and algorithm that can be difficult to implement. On the other hand, a recent variant of S4 called DSS showed that restricting the state matrix to be fully diagonal can still preserve the performance of the original model when using a specific initialization based on approximating S4's matrix. This work seeks to systematically understand how to parameterize and initialize such diagonal state space models. While it follows from classical results that almost all SSMs have an equivalent diagonal form, we show that the initialization is critical for performance. We explain why DSS works mathematically, by showing that the diagonal restriction of S4's matrix surprisingly recovers the same kernel in the limit of infinite state dimension. We also systematically describe various design choices in parameterizing and computing diagonal SSMs, and perform a controlled empirical study ablating the effects of these choices. Our final model S4D is a simple diagonal version of S4 whose kernel computation requires just 2 lines of code and performs comparably to S4 in almost all settings, with state-of-the-art results for image, audio, and medical time-series domains, and averaging 85\% on the Long Range Arena benchmark.

The burgeoning interest in developing Large Language Models (LLMs) with up to trillion parameters has been met with concerns regarding resource efficiency and practical expense, particularly given the immense cost of experimentation. This scenario underscores the importance of exploring the potential of Small Language Models (SLMs) as a resource-efficient alternative. In this context, we introduce MiniCPM, specifically the 1.2B and 2.4B non-embedding parameter variants, not only excel in their respective categories but also demonstrate capabilities on par with 7B-13B LLMs. While focusing on SLMs, our approach exhibits scalability in both model and data dimensions for future LLM research. Regarding model scaling, we employ extensive model wind tunnel experiments for stable and optimal scaling. For data scaling, we introduce a Warmup-Stable-Decay (WSD) learning rate scheduler (LRS), conducive to continuous training and domain adaptation. We present an in-depth analysis of the intriguing training dynamics that occurred in the WSD LRS. With WSD LRS, we are now able to efficiently study data-model scaling law without extensive retraining experiments on both axes of model and data, from which we derive the much higher compute optimal data-model ratio than Chinchilla Optimal. Additionally, we introduce MiniCPM family, including MiniCPM-DPO, MiniCPM-MoE and MiniCPM-128K, whose excellent performance further cementing MiniCPM's foundation in diverse SLM applications. MiniCPM models are available publicly at https://github.com/OpenBMB/MiniCPM .

With the success of machine learning (ML) applied to climate reaching further every day, emulators have begun to show promise not only for weather but for multi-year time scales in the atmosphere. Similar work for the ocean remains nascent, with state-of-the-art limited to models running for shorter time scales or only for regions of the globe. In this work, we demonstrate high-skill global emulation for surface ocean fields over 5-8 years of model rollout, accurately representing modes of variability for two different ML architectures (ConvNext and Transformers). In addition, we address the outstanding question of generalization, an essential consideration if the end-use of emulation is to model warming scenarios outside of the model training data. We show that 1) generalization is not an intrinsic feature of a data-driven emulator, 2) fine-tuning the emulator on only small amounts of additional data from a distribution similar to the test set can enable the emulator to perform well in a warmed climate, and 3) the forced emulators are robust to noise in the forcing.

LLMs have long demonstrated remarkable effectiveness in automatic program repair (APR), with OpenAI's ChatGPT being one of the most widely used models in this domain. Through continuous iterations and upgrades of GPT-family models, their performance in fixing bugs has already reached state-of-the-art levels. However, there are few works comparing the effectiveness and variations of different versions of GPT-family models on APR. In this work, inspired by the recent public release of the GPT-o1 models, we conduct the first study to compare the effectiveness of different versions of the GPT-family models in APR. We evaluate the performance of the latest version of the GPT-family models (i.e., O1-preview and O1-mini), GPT-4o, and the historical version of ChatGPT on APR. We conduct an empirical study of the four GPT-family models against other LLMs and APR techniques on the QuixBugs benchmark from multiple evaluation perspectives, including repair success rate, repair cost, response length, and behavior patterns. The results demonstrate that O1's repair capability exceeds that of prior GPT-family models, successfully fixing all 40 bugs in the benchmark. Our work can serve as a foundation for further in-depth exploration of the applications of GPT-family models in APR.

The crystallization of modeling methods around the Transformer architecture has been a boon for practitioners. Simple, well-motivated architectural variations can transfer across tasks and scale, increasing the impact of modeling research. However, with the emergence of state-of-the-art 100B+ parameters models, large language models are increasingly expensive to accurately design and train. Notably, it can be difficult to evaluate how modeling decisions may impact emergent capabilities, given that these capabilities arise mainly from sheer scale alone. In the process of building BLOOM--the Big Science Large Open-science Open-access Multilingual language model--our goal is to identify an architecture and training setup that makes the best use of our 1,000,000 A100-GPU-hours budget. Specifically, we perform an ablation study at the billion-parameter scale comparing different modeling practices and their impact on zero-shot generalization. In addition, we study the impact of various popular pre-training corpora on zero-shot generalization. We also study the performance of a multilingual model and how it compares to the English-only one. Finally, we consider the scaling behaviour of Transformers to choose the target model size, shape, and training setup. All our models and code are open-sourced at https://huggingface.co/bigscience .

Datasets often have their intrinsic symmetries, and particular deep-learning models called equivariant or invariant models have been developed to exploit these symmetries. However, if some or all of these symmetries are only approximate, which frequently happens in practice, these models may be suboptimal due to the architectural restrictions imposed on them. We tackle this issue of approximate symmetries in a setup where symmetries are mixed, i.e., they are symmetries of not single but multiple different types and the degree of approximation varies across these types. Instead of proposing a new architectural restriction as in most of the previous approaches, we present a regularizer-based method for building a model for a dataset with mixed approximate symmetries. The key component of our method is what we call equivariance regularizer for a given type of symmetries, which measures how much a model is equivariant with respect to the symmetries of the type. Our method is trained with these regularizers, one per each symmetry type, and the strength of the regularizers is automatically tuned during training, leading to the discovery of the approximation levels of some candidate symmetry types without explicit supervision. Using synthetic function approximation and motion forecasting tasks, we demonstrate that our method achieves better accuracy than prior approaches while discovering the approximate symmetry levels correctly.

Data-driven deep learning models are transforming global weather forecasting. It is an open question if this success can extend to climate modeling, where the complexity of the data and long inference rollouts pose significant challenges. Here, we present the first conditional generative model that produces accurate and physically consistent global climate ensemble simulations by emulating a coarse version of the United States' primary operational global forecast model, FV3GFS. Our model integrates the dynamics-informed diffusion framework (DYffusion) with the Spherical Fourier Neural Operator (SFNO) architecture, enabling stable 100-year simulations at 6-hourly timesteps while maintaining low computational overhead compared to single-step deterministic baselines. The model achieves near gold-standard performance for climate model emulation, outperforming existing approaches and demonstrating promising ensemble skill. This work represents a significant advance towards efficient, data-driven climate simulations that can enhance our understanding of the climate system and inform adaptation strategies.

Artificial Intelligence (AI) weather prediction (AIWP) models are powerful tools for medium-range forecasts but often lack physical consistency, leading to outputs that violate conservation laws. This study introduces a set of novel physics-based schemes designed to enforce the conservation of global dry air mass, moisture budget, and total atmospheric energy in AIWP models. The schemes are highly modular, allowing for seamless integration into a wide range of AI model architectures. Forecast experiments are conducted to demonstrate the benefit of conservation schemes using FuXi, an example AIWP model, modified and adapted for 1.0-degree grid spacing. Verification results show that the conservation schemes can guide the model in producing forecasts that obey conservation laws. The forecast skills of upper-air and surface variables are also improved, with longer forecast lead times receiving larger benefits. Notably, large performance gains are found in the total precipitation forecasts, owing to the reduction of drizzle bias. The proposed conservation schemes establish a foundation for implementing other physics-based schemes in the future. They also provide a new way to integrate atmospheric domain knowledge into the design and refinement of AIWP models.

Linear time-invariant state space models (SSM) are a classical model from engineering and statistics, that have recently been shown to be very promising in machine learning through the Structured State Space sequence model (S4). A core component of S4 involves initializing the SSM state matrix to a particular matrix called a HiPPO matrix, which was empirically important for S4's ability to handle long sequences. However, the specific matrix that S4 uses was actually derived in previous work for a particular time-varying dynamical system, and the use of this matrix as a time-invariant SSM had no known mathematical interpretation. Consequently, the theoretical mechanism by which S4 models long-range dependencies actually remains unexplained. We derive a more general and intuitive formulation of the HiPPO framework, which provides a simple mathematical interpretation of S4 as a decomposition onto exponentially-warped Legendre polynomials, explaining its ability to capture long dependencies. Our generalization introduces a theoretically rich class of SSMs that also lets us derive more intuitive S4 variants for other bases such as the Fourier basis, and explains other aspects of training S4, such as how to initialize the important timescale parameter. These insights improve S4's performance to 86% on the Long Range Arena benchmark, with 96% on the most difficult Path-X task.

Given the exponential growth of the volume of the ball w.r.t. its radius, the hyperbolic space is capable of embedding trees with arbitrarily small distortion and hence has received wide attention for representing hierarchical datasets. However, this exponential growth property comes at a price of numerical instability such that training hyperbolic learning models will sometimes lead to catastrophic NaN problems, encountering unrepresentable values in floating point arithmetic. In this work, we carefully analyze the limitation of two popular models for the hyperbolic space, namely, the Poincar\'e ball and the Lorentz model. We first show that, under the 64 bit arithmetic system, the Poincar\'e ball has a relatively larger capacity than the Lorentz model for correctly representing points. Then, we theoretically validate the superiority of the Lorentz model over the Poincar\'e ball from the perspective of optimization. Given the numerical limitations of both models, we identify one Euclidean parametrization of the hyperbolic space which can alleviate these limitations. We further extend this Euclidean parametrization to hyperbolic hyperplanes and exhibits its ability in improving the performance of hyperbolic SVM.

Recent work has identified simple empirical scaling laws for language models, linking compute budget, dataset size, model size, and autoregressive modeling loss. The validity of these simple power laws across orders of magnitude in model scale provides compelling evidence that larger models are also more capable models. However, scaling up models under the constraints of hardware and infrastructure is no easy feat, and rapidly becomes a hard and expensive engineering problem. We investigate ways to tentatively cheat scaling laws, and train larger models for cheaper. We emulate an increase in effective parameters, using efficient approximations: either by doping the models with frozen random parameters, or by using fast structured transforms in place of dense linear layers. We find that the scaling relationship between test loss and compute depends only on the actual number of trainable parameters; scaling laws cannot be deceived by spurious parameters.

Existing ML-based atmospheric models are not suitable for climate prediction, which requires long-term stability and physical consistency. We present ACE (AI2 Climate Emulator), a 200M-parameter, autoregressive machine learning emulator of an existing comprehensive 100-km resolution global atmospheric model. The formulation of ACE allows evaluation of physical laws such as the conservation of mass and moisture. The emulator is stable for 100 years, nearly conserves column moisture without explicit constraints and faithfully reproduces the reference model's climate, outperforming a challenging baseline on over 90% of tracked variables. ACE requires nearly 100x less wall clock time and is 100x more energy efficient than the reference model using typically available resources. Without fine-tuning, ACE can stably generalize to a previously unseen historical sea surface temperature dataset.

Learning to Optimize (L2O), a technique that utilizes machine learning to learn an optimization algorithm automatically from data, has gained arising attention in recent years. A generic L2O approach parameterizes the iterative update rule and learns the update direction as a black-box network. While the generic approach is widely applicable, the learned model can overfit and may not generalize well to out-of-distribution test sets. In this paper, we derive the basic mathematical conditions that successful update rules commonly satisfy. Consequently, we propose a novel L2O model with a mathematics-inspired structure that is broadly applicable and generalized well to out-of-distribution problems. Numerical simulations validate our theoretical findings and demonstrate the superior empirical performance of the proposed L2O model.

We introduce a new family of video prediction models designed to support downstream control tasks. We call these models Video Occupancy models (VOCs). VOCs operate in a compact latent space, thus avoiding the need to make predictions about individual pixels. Unlike prior latent-space world models, VOCs directly predict the discounted distribution of future states in a single step, thus avoiding the need for multistep roll-outs. We show that both properties are beneficial when building predictive models of video for use in downstream control. Code is available at https://github.com/manantomar/video-occupancy-models{github.com/manantomar/video-occupancy-models}.

Numerical simulations in climate, chemistry, or astrophysics are computationally too expensive for uncertainty quantification or parameter-exploration at high-resolution. Reduced-order or surrogate models are multiple orders of magnitude faster, but traditional surrogates are inflexible or inaccurate and pure machine learning (ML)-based surrogates too data-hungry. We propose a hybrid, flexible surrogate model that exploits known physics for simulating large-scale dynamics and limits learning to the hard-to-model term, which is called parametrization or closure and captures the effect of fine- onto large-scale dynamics. Leveraging neural operators, we are the first to learn grid-independent, non-local, and flexible parametrizations. Our multiscale neural operator is motivated by a rich literature in multiscale modeling, has quasilinear runtime complexity, is more accurate or flexible than state-of-the-art parametrizations and demonstrated on the chaotic equation multiscale Lorenz96.

The study of hardest and easiest fitness landscapes is an active area of research. Recently, Kaufmann, Larcher, Lengler and Zou conjectured that for the self-adjusting (1,lambda)-EA, Adversarial Dynamic BinVal (ADBV) is the hardest dynamic monotone function to optimize. We introduce the function Switching Dynamic BinVal (SDBV) which coincides with ADBV whenever the number of remaining zeros in the search point is strictly less than n/2, where n denotes the dimension of the search space. We show, using a combinatorial argument, that for the (1+1)-EA with any mutation rate p in [0,1], SDBV is drift-minimizing among the class of dynamic monotone functions. Our construction provides the first explicit example of an instance of the partially-ordered evolutionary algorithm (PO-EA) model with parameterized pessimism introduced by Colin, Doerr and F\'erey, building on work of Jansen. We further show that the (1+1)-EA optimizes SDBV in Theta(n^{3/2}) generations. Our simulations demonstrate matching runtimes for both static and self-adjusting (1,lambda) and (1+lambda)-EA. We further show, using an example of fixed dimension, that drift-minimization does not equal maximal runtime.

While autoregressive machine-learning-based emulators have been trained to produce stable and accurate rollouts in the climate of the present-day and recent past, none so far have been trained to emulate the sensitivity of climate to substantial changes in CO_2 or other greenhouse gases. As an initial step we couple the Ai2 Climate Emulator version 2 to a slab ocean model (hereafter ACE2-SOM) and train it on output from a collection of equilibrium-climate physics-based reference simulations with varying levels of CO_2. We test it in equilibrium and non-equilibrium climate scenarios with CO_2 concentrations seen and unseen in training. ACE2-SOM performs well in equilibrium-climate inference with both in-sample and out-of-sample CO_2 concentrations, accurately reproducing the emergent time-mean spatial patterns of surface temperature and precipitation change with CO_2 doubling, tripling, or quadrupling. In addition, the vertical profile of atmospheric warming and change in extreme precipitation rates with increased CO_2 closely agree with the reference model. Non-equilibrium-climate inference is more challenging. With CO_2 increasing gradually at a rate of 2% year^{-1}, ACE2-SOM can accurately emulate the global annual mean trends of surface and lower-to-middle atmosphere fields but produces unphysical jumps in stratospheric fields. With an abrupt quadrupling of CO_2, ML-controlled fields transition unrealistically quickly to the 4xCO_2 regime. In doing so they violate global energy conservation and exhibit unphysical sensitivities of and surface and top of atmosphere radiative fluxes to instantaneous changes in CO_2. Future emulator development needed to address these issues should improve its generalizability to diverse climate change scenarios.

The rise of accurate machine learning methods for weather forecasting is creating radical new possibilities for modeling the atmosphere. In the time of climate change, having access to high-resolution forecasts from models like these is also becoming increasingly vital. While most existing Neural Weather Prediction (NeurWP) methods focus on global forecasting, an important question is how these techniques can be applied to limited area modeling. In this work we adapt the graph-based NeurWP approach to the limited area setting and propose a multi-scale hierarchical model extension. Our approach is validated by experiments with a local model for the Nordic region.

We propose PROSE-FD, a zero-shot multimodal PDE foundational model for simultaneous prediction of heterogeneous two-dimensional physical systems related to distinct fluid dynamics settings. These systems include shallow water equations and the Navier-Stokes equations with incompressible and compressible flow, regular and complex geometries, and different buoyancy settings. This work presents a new transformer-based multi-operator learning approach that fuses symbolic information to perform operator-based data prediction, i.e. non-autoregressive. By incorporating multiple modalities in the inputs, the PDE foundation model builds in a pathway for including mathematical descriptions of the physical behavior. We pre-train our foundation model on 6 parametric families of equations collected from 13 datasets, including over 60K trajectories. Our model outperforms popular operator learning, computer vision, and multi-physics models, in benchmark forward prediction tasks. We test our architecture choices with ablation studies.

State-space models (SSMs) have recently emerged as a framework for learning long-range sequence tasks. An example is the structured state-space sequence (S4) layer, which uses the diagonal-plus-low-rank structure of the HiPPO initialization framework. However, the complicated structure of the S4 layer poses challenges; and, in an effort to address these challenges, models such as S4D and S5 have considered a purely diagonal structure. This choice simplifies the implementation, improves computational efficiency, and allows channel communication. However, diagonalizing the HiPPO framework is itself an ill-posed problem. In this paper, we propose a general solution for this and related ill-posed diagonalization problems in machine learning. We introduce a generic, backward-stable "perturb-then-diagonalize" (PTD) methodology, which is based on the pseudospectral theory of non-normal operators, and which may be interpreted as the approximate diagonalization of the non-normal matrices defining SSMs. Based on this, we introduce the S4-PTD and S5-PTD models. Through theoretical analysis of the transfer functions of different initialization schemes, we demonstrate that the S4-PTD/S5-PTD initialization strongly converges to the HiPPO framework, while the S4D/S5 initialization only achieves weak convergences. As a result, our new models show resilience to Fourier-mode noise-perturbed inputs, a crucial property not achieved by the S4D/S5 models. In addition to improved robustness, our S5-PTD model averages 87.6% accuracy on the Long-Range Arena benchmark, demonstrating that the PTD methodology helps to improve the accuracy of deep learning models.

Upcycling pre-trained dense language models into sparse mixture-of-experts (MoE) models is an efficient approach to increase the model capacity of already trained models. However, optimal techniques for upcycling at scale remain unclear. In this work, we conduct an extensive study of upcycling methods and hyperparameters for billion-parameter scale language models. We propose a novel "virtual group" initialization scheme and weight scaling approach to enable upcycling into fine-grained MoE architectures. Through ablations, we find that upcycling outperforms continued dense model training. In addition, we show that softmax-then-topK expert routing improves over topK-then-softmax approach and higher granularity MoEs can help improve accuracy. Finally, we upcycled Nemotron-4 15B on 1T tokens and compared it to a continuously trained version of the same model on the same 1T tokens: the continuous trained model achieved 65.3% MMLU, whereas the upcycled model achieved 67.6%. Our results offer insights and best practices to effectively leverage upcycling for building MoE language models.

We introduce Sundial, a family of native, flexible, and scalable time series foundation models. To predict the next-patch's distribution, we propose a TimeFlow Loss based on flow-matching, which facilitates native pre-training of Transformers on time series without discrete tokenization. Conditioned on arbitrary-length time series, our model is pre-trained without specifying any prior distribution and can generate multiple probable predictions, achieving flexibility in representation learning beyond using parametric densities. Towards time series foundation models, we leverage minimal but crucial adaptations of Transformers and curate TimeBench with 1 trillion time points, comprising mostly real-world datasets and synthetic data. By mitigating mode collapse through TimeFlow Loss, we pre-train a family of Sundial models on TimeBench, which exhibit unprecedented model capacity and generalization performance on zero-shot forecasting. In addition to presenting good scaling behavior, Sundial achieves new state-of-the-art on both point forecasting and probabilistic forecasting benchmarks. We believe that Sundial's pioneering generative paradigm will facilitate a wide variety of forecasting scenarios.

Foundation models have demonstrated remarkable success across various scientific domains, motivating our exploration of their potential in solar physics. In this paper, we present Solaris, the first foundation model for forecasting the Sun's atmosphere. We leverage 13 years of full-disk, multi-wavelength solar imagery from the Solar Dynamics Observatory, spanning a complete solar cycle, to pre-train Solaris for 12-hour interval forecasting. Solaris is built on a large-scale 3D Swin Transformer architecture with 109 million parameters. We demonstrate Solaris' ability to generalize by fine-tuning on a low-data regime using a single wavelength (1700 {\AA}), that was not included in pre-training, outperforming models trained from scratch on this specific wavelength. Our results indicate that Solaris can effectively capture the complex dynamics of the solar atmosphere and transform solar forecasting.

It is well known that many open-released foundational diffusion models have difficulty in generating images that substantially depart from average brightness, despite such images being present in the training data. This is due to an inconsistency: while denoising starts from pure Gaussian noise during inference, the training noise schedule retains residual data even in the final timestep distribution, due to difficulties in numerical conditioning in mainstream formulation, leading to unintended bias during inference. To mitigate this issue, certain epsilon-prediction models are combined with an ad-hoc offset-noise methodology. In parallel, some contemporary models have adopted zero-terminal SNR noise schedules together with v-prediction, which necessitate major alterations to pre-trained models. However, such changes risk destabilizing a large multitude of community-driven applications anchored on these pre-trained models. In light of this, our investigation revisits the fundamental causes, leading to our proposal of an innovative and principled remedy, called One More Step (OMS). By integrating a compact network and incorporating an additional simple yet effective step during inference, OMS elevates image fidelity and harmonizes the dichotomy between training and inference, while preserving original model parameters. Once trained, various pre-trained diffusion models with the same latent domain can share the same OMS module.

Climate models have been key for assessing the impact of climate change and simulating future climate scenarios. The machine learning (ML) community has taken an increased interest in supporting climate scientists' efforts on various tasks such as climate model emulation, downscaling, and prediction tasks. Many of those tasks have been addressed on datasets created with single climate models. However, both the climate science and ML communities have suggested that to address those tasks at scale, we need large, consistent, and ML-ready climate model datasets. Here, we introduce ClimateSet, a dataset containing the inputs and outputs of 36 climate models from the Input4MIPs and CMIP6 archives. In addition, we provide a modular dataset pipeline for retrieving and preprocessing additional climate models and scenarios. We showcase the potential of our dataset by using it as a benchmark for ML-based climate model emulation. We gain new insights about the performance and generalization capabilities of the different ML models by analyzing their performance across different climate models. Furthermore, the dataset can be used to train an ML emulator on several climate models instead of just one. Such a "super emulator" can quickly project new climate change scenarios, complementing existing scenarios already provided to policymakers. We believe ClimateSet will create the basis needed for the ML community to tackle climate-related tasks at scale.

Model overconfidence and poor calibration are common in machine learning and difficult to account for when applying standard empirical risk minimization. In this work, we propose a novel method to alleviate these problems that we call odd-k-out learning (OKO), which minimizes the cross-entropy error for sets rather than for single examples. This naturally allows the model to capture correlations across data examples and achieves both better accuracy and calibration, especially in limited training data and class-imbalanced regimes. Perhaps surprisingly, OKO often yields better calibration even when training with hard labels and dropping any additional calibration parameter tuning, such as temperature scaling. We demonstrate this in extensive experimental analyses and provide a mathematical theory to interpret our findings. We emphasize that OKO is a general framework that can be easily adapted to many settings and a trained model can be applied to single examples at inference time, without significant run-time overhead or architecture changes.

The success of deep learning is due in large part to our ability to solve certain massive non-convex optimization problems with relative ease. Though non-convex optimization is NP-hard, simple algorithms -- often variants of stochastic gradient descent -- exhibit surprising effectiveness in fitting large neural networks in practice. We argue that neural network loss landscapes often contain (nearly) a single basin after accounting for all possible permutation symmetries of hidden units a la Entezari et al. 2021. We introduce three algorithms to permute the units of one model to bring them into alignment with a reference model in order to merge the two models in weight space. This transformation produces a functionally equivalent set of weights that lie in an approximately convex basin near the reference model. Experimentally, we demonstrate the single basin phenomenon across a variety of model architectures and datasets, including the first (to our knowledge) demonstration of zero-barrier linear mode connectivity between independently trained ResNet models on CIFAR-10. Additionally, we identify intriguing phenomena relating model width and training time to mode connectivity. Finally, we discuss shortcomings of the linear mode connectivity hypothesis, including a counterexample to the single basin theory.

Large language models (LLMs) have demonstrated remarkable abilities in representation learning for program synthesis and understanding tasks. The quality of the learned representations appears to be dictated by the neural scaling laws as a function of the number of model parameters and observations, while imposing upper bounds on the model performance by the amount of available data and compute, which is costly. In this study, we attempt to render the training of LLMs for program synthesis more efficient by unifying four key components: (1) model architectures, (2) learning methods, (3) infill sampling, and, (4) data distributions. Specifically, for the model architecture, we attempt to unify encoder and decoder-based models into a single prefix-LM. For learning methods, (i) causal language modeling, (ii) span corruption, (iii) infilling are unified into a simple learning algorithm. For infill sampling, we explore the claim of a "free lunch" hypothesis. For data distributions, the effect of a mixture distribution of programming and natural languages on model performance is explored. We conduct a comprehensive series of empirical experiments on 1B LLMs, for which failures and successes of this exploration are distilled into four lessons. We will provide a final recipe for training and release CodeGen2 models in size 1B, 3.7B, 7B, and, 16B parameters, along with the training framework as open-source: https://github.com/salesforce/CodeGen2.

Understanding how language model performance varies with scale is critical to benchmark and algorithm development. Scaling laws are one approach to building this understanding, but the requirement of training models across many different scales has limited their use. We propose an alternative, observational approach that bypasses model training and instead builds scaling laws from ~80 publically available models. Building a single scaling law from multiple model families is challenging due to large variations in their training compute efficiencies and capabilities. However, we show that these variations are consistent with a simple, generalized scaling law where language model performance is a function of a low-dimensional capability space, and model families only vary in their efficiency in converting training compute to capabilities. Using this approach, we show the surprising predictability of complex scaling phenomena: we show that several emergent phenomena follow a smooth, sigmoidal behavior and are predictable from small models; we show that the agent performance of models such as GPT-4 can be precisely predicted from simpler non-agentic benchmarks; and we show how to predict the impact of post-training interventions like Chain-of-Thought and Self-Consistency as language model capabilities continue to improve.

Modern techniques for physical simulations rely on numerical schemes and mesh-refinement methods to address trade-offs between precision and complexity, but these handcrafted solutions are tedious and require high computational power. Data-driven methods based on large-scale machine learning promise high adaptivity by integrating long-range dependencies more directly and efficiently. In this work, we focus on fluid dynamics and address the shortcomings of a large part of the literature, which are based on fixed support for computations and predictions in the form of regular or irregular grids. We propose a novel setup to perform predictions in a continuous spatial and temporal domain while being trained on sparse observations. We formulate the task as a double observation problem and propose a solution with two interlinked dynamical systems defined on, respectively, the sparse positions and the continuous domain, which allows to forecast and interpolate a solution from the initial condition. Our practical implementation involves recurrent GNNs and a spatio-temporal attention observer capable of interpolating the solution at arbitrary locations. Our model not only generalizes to new initial conditions (as standard auto-regressive models do) but also performs evaluation at arbitrary space and time locations. We evaluate on three standard datasets in fluid dynamics and compare to strong baselines, which are outperformed both in classical settings and in the extended new task requiring continuous predictions.

We present a data-driven approach for forecasting global weather using graph neural networks. The system learns to step forward the current 3D atmospheric state by six hours, and multiple steps are chained together to produce skillful forecasts going out several days into the future. The underlying model is trained on reanalysis data from ERA5 or forecast data from GFS. Test performance on metrics such as Z500 (geopotential height) and T850 (temperature) improves upon previous data-driven approaches and is comparable to operational, full-resolution, physical models from GFS and ECMWF, at least when evaluated on 1-degree scales and when using reanalysis initial conditions. We also show results from connecting this data-driven model to live, operational forecasts from GFS.

Model merging has become one of the key technologies for enhancing the capabilities and efficiency of Large Language Models (LLMs). However, our understanding of the expected performance gains and principles when merging any two models remains limited. In this work, we introduce model kinship, the degree of similarity or relatedness between LLMs, analogous to biological evolution. With comprehensive empirical analysis, we find that there is a certain relationship between model kinship and the performance gains after model merging, which can help guide our selection of candidate models. Inspired by this, we propose a new model merging strategy: Top-k Greedy Merging with Model Kinship, which can yield better performance on benchmark datasets. Specifically, we discover that using model kinship as a criterion can assist us in continuously performing model merging, alleviating the degradation (local optima) in model evolution, whereas model kinship can serve as a guide to escape these traps. Code is available at https://github.com/zjunlp/ModelKinship.

Rectified flow and reflow procedures have significantly advanced fast generation by progressively straightening ordinary differential equation (ODE) flows. They operate under the assumption that image and noise pairs, known as couplings, can be approximated by straight trajectories with constant velocity. However, we observe that modeling with constant velocity and using reflow procedures have limitations in accurately learning straight trajectories between pairs, resulting in suboptimal performance in few-step generation. To address these limitations, we introduce Constant Acceleration Flow (CAF), a novel framework based on a simple constant acceleration equation. CAF introduces acceleration as an additional learnable variable, allowing for more expressive and accurate estimation of the ODE flow. Moreover, we propose two techniques to further improve estimation accuracy: initial velocity conditioning for the acceleration model and a reflow process for the initial velocity. Our comprehensive studies on toy datasets, CIFAR-10, and ImageNet 64x64 demonstrate that CAF outperforms state-of-the-art baselines for one-step generation. We also show that CAF dramatically improves few-step coupling preservation and inversion over Rectified flow. Code is available at https://github.com/mlvlab/CAF{https://github.com/mlvlab/CAF}.

The Languini Kitchen serves as both a research collective and codebase designed to empower researchers with limited computational resources to contribute meaningfully to the field of language modelling. We introduce an experimental protocol that enables model comparisons based on equivalent compute, measured in accelerator hours. The number of tokens on which a model is trained is defined by the model's throughput and the chosen compute class. Notably, this approach avoids constraints on critical hyperparameters which affect total parameters or floating-point operations. For evaluation, we pre-process an existing large, diverse, and high-quality dataset of books that surpasses existing academic benchmarks in quality, diversity, and document length. On it, we compare methods based on their empirical scaling trends which are estimated through experiments at various levels of compute. This work also provides two baseline models: a feed-forward model derived from the GPT-2 architecture and a recurrent model in the form of a novel LSTM with ten-fold throughput. While the GPT baseline achieves better perplexity throughout all our levels of compute, our LSTM baseline exhibits a predictable and more favourable scaling law. This is due to the improved throughput and the need for fewer training tokens to achieve the same decrease in test perplexity. Extrapolating the scaling laws leads of both models results in an intersection at roughly 50,000 accelerator hours. We hope this work can serve as the foundation for meaningful and reproducible language modelling research.

Diffusion models and flow-matching models have enabled generating diverse and realistic images by learning to transfer noise to data. However, sampling from these models involves iterative denoising over many neural network passes, making generation slow and expensive. Previous approaches for speeding up sampling require complex training regimes, such as multiple training phases, multiple networks, or fragile scheduling. We introduce shortcut models, a family of generative models that use a single network and training phase to produce high-quality samples in a single or multiple sampling steps. Shortcut models condition the network not only on the current noise level but also on the desired step size, allowing the model to skip ahead in the generation process. Across a wide range of sampling step budgets, shortcut models consistently produce higher quality samples than previous approaches, such as consistency models and reflow. Compared to distillation, shortcut models reduce complexity to a single network and training phase and additionally allow varying step budgets at inference time.

Data-driven modeling based on machine learning (ML) is showing enormous potential for weather forecasting. Rapid progress has been made with impressive results for some applications. The uptake of ML methods could be a game-changer for the incremental progress in traditional numerical weather prediction (NWP) known as the 'quiet revolution' of weather forecasting. The computational cost of running a forecast with standard NWP systems greatly hinders the improvements that can be made from increasing model resolution and ensemble sizes. An emerging new generation of ML models, developed using high-quality reanalysis datasets like ERA5 for training, allow forecasts that require much lower computational costs and that are highly-competitive in terms of accuracy. Here, we compare for the first time ML-generated forecasts with standard NWP-based forecasts in an operational-like context, initialized from the same initial conditions. Focusing on deterministic forecasts, we apply common forecast verification tools to assess to what extent a data-driven forecast produced with one of the recently developed ML models (PanguWeather) matches the quality and attributes of a forecast from one of the leading global NWP systems (the ECMWF IFS). The results are very promising, with comparable skill for both global metrics and extreme events, when verified against both the operational analysis and synoptic observations. Increasing forecast smoothness and bias drift with forecast lead time are identified as current drawbacks of ML-based forecasts. A new NWP paradigm is emerging relying on inference from ML models and state-of-the-art analysis and reanalysis datasets for forecast initialization and model training.

We analyze a family of large language models in such a lightweight manner that can be done on a single GPU. Specifically, we focus on the OPT family of models ranging from 125m to 66b parameters and rely only on whether an FFN neuron is activated or not. First, we find that the early part of the network is sparse and represents many discrete features. Here, many neurons (more than 70% in some layers of the 66b model) are "dead", i.e. they never activate on a large collection of diverse data. At the same time, many of the alive neurons are reserved for discrete features and act as token and n-gram detectors. Interestingly, their corresponding FFN updates not only promote next token candidates as could be expected, but also explicitly focus on removing the information about triggering them tokens, i.e., current input. To the best of our knowledge, this is the first example of mechanisms specialized at removing (rather than adding) information from the residual stream. With scale, models become more sparse in a sense that they have more dead neurons and token detectors. Finally, some neurons are positional: them being activated or not depends largely (or solely) on position and less so (or not at all) on textual data. We find that smaller models have sets of neurons acting as position range indicators while larger models operate in a less explicit manner.

We consider the solvable neural scaling model with three parameters: data complexity, target complexity, and model-parameter-count. We use this neural scaling model to derive new predictions about the compute-limited, infinite-data scaling law regime. To train the neural scaling model, we run one-pass stochastic gradient descent on a mean-squared loss. We derive a representation of the loss curves which holds over all iteration counts and improves in accuracy as the model parameter count grows. We then analyze the compute-optimal model-parameter-count, and identify 4 phases (+3 subphases) in the data-complexity/target-complexity phase-plane. The phase boundaries are determined by the relative importance of model capacity, optimizer noise, and embedding of the features. We furthermore derive, with mathematical proof and extensive numerical evidence, the scaling-law exponents in all of these phases, in particular computing the optimal model-parameter-count as a function of floating point operation budget.

Global climate models (GCMs) are the main tools for understanding and predicting climate change. However, due to limited numerical resolutions, these models suffer from major structural uncertainties; e.g., they cannot resolve critical processes such as small-scale eddies in atmospheric and oceanic turbulence. Thus, such small-scale processes have to be represented as a function of the resolved scales via closures (parametrization). The accuracy of these closures is particularly important for capturing climate extremes. Traditionally, such closures are based on heuristics and simplifying assumptions about the unresolved physics. Recently, supervised-learned closures, trained offline on high-fidelity data, have been shown to outperform the classical physics-based closures. However, this approach requires a significant amount of high-fidelity training data and can also lead to instabilities. Reinforcement learning is emerging as a potent alternative for developing such closures as it requires only low-order statistics and leads to stable closures. In Scientific Multi-Agent Reinforcement Learning (SMARL) computational elements serve a dual role of discretization points and learning agents. We leverage SMARL and fundamentals of turbulence physics to learn closures for prototypes of atmospheric and oceanic turbulence. The policy is trained using only the enstrophy spectrum, which is nearly invariant and can be estimated from a few high-fidelity samples (these few samples are far from enough for supervised/offline learning). We show that these closures lead to stable low-resolution simulations that, at a fraction of the cost, can reproduce the high-fidelity simulations' statistics, including the tails of the probability density functions. The results demonstrate the high potential of SMARL for closure modeling for GCMs, especially in the regime of scarce data and indirect observations.

Given the existence of various forward and inverse problems in combustion studies and applications that necessitate distinct methods for resolution, a framework to solve them in a unified way is critically needed. A promising approach is the integration of machine learning methods with governing equations of combustion systems, which exhibits superior generality and few-shot learning ability compared to purely data-driven methods. In this work, the FlamePINN-1D framework is proposed to solve the forward and inverse problems of 1D laminar flames based on physics-informed neural networks. Three cases with increasing complexity have been tested: Case 1 are freely-propagating premixed (FPP) flames with simplified physical models, while Case 2 and Case 3 are FPP and counterflow premixed (CFP) flames with detailed models, respectively. For forward problems, FlamePINN-1D aims to solve the flame fields and infer the unknown eigenvalues (such as laminar flame speeds) under the constraints of governing equations and boundary conditions. For inverse problems, FlamePINN-1D aims to reconstruct the continuous fields and infer the unknown parameters (such as transport and chemical kinetics parameters) from noisy sparse observations of the flame. Our results strongly validate these capabilities of FlamePINN-1D across various flames and working conditions. Compared to traditional methods, FlamePINN-1D is differentiable and mesh-free, exhibits no discretization errors, and is easier to implement for inverse problems. The inverse problem results also indicate the possibility of optimizing chemical mechanisms from measurements of laboratory 1D flames. Furthermore, some proposed strategies, such as hard constraints and thin-layer normalization, are proven to be essential for the robust learning of FlamePINN-1D. The code for this paper is partially available at https://github.com/CAME-THU/FlamePINN-1D.

Time series modeling is a well-established problem, which often requires that methods (1) expressively represent complicated dependencies, (2) forecast long horizons, and (3) efficiently train over long sequences. State-space models (SSMs) are classical models for time series, and prior works combine SSMs with deep learning layers for efficient sequence modeling. However, we find fundamental limitations with these prior approaches, proving their SSM representations cannot express autoregressive time series processes. We thus introduce SpaceTime, a new state-space time series architecture that improves all three criteria. For expressivity, we propose a new SSM parameterization based on the companion matrix -- a canonical representation for discrete-time processes -- which enables SpaceTime's SSM layers to learn desirable autoregressive processes. For long horizon forecasting, we introduce a "closed-loop" variation of the companion SSM, which enables SpaceTime to predict many future time-steps by generating its own layer-wise inputs. For efficient training and inference, we introduce an algorithm that reduces the memory and compute of a forward pass with the companion matrix. With sequence length ell and state-space size d, we go from O(d ell) na\"ively to O(d + ell). In experiments, our contributions lead to state-of-the-art results on extensive and diverse benchmarks, with best or second-best AUROC on 6 / 7 ECG and speech time series classification, and best MSE on 14 / 16 Informer forecasting tasks. Furthermore, we find SpaceTime (1) fits AR(p) processes that prior deep SSMs fail on, (2) forecasts notably more accurately on longer horizons than prior state-of-the-art, and (3) speeds up training on real-world ETTh1 data by 73% and 80% relative wall-clock time over Transformers and LSTMs.

In the era of proliferation of large language and image generation models, the phenomenon of "model collapse" refers to the situation whereby as a model is trained recursively on data generated from previous generations of itself over time, its performance degrades until the model eventually becomes completely useless, i.e the model collapses. In this work, we study this phenomenon in the setting of high-dimensional regression and obtain analytic formulae which quantitatively outline this phenomenon in a broad range of regimes. In the special case of polynomial decaying spectral and source conditions, we obtain modified scaling laws which exhibit new crossover phenomena from fast to slow rates. We also propose a simple strategy based on adaptive regularization to mitigate model collapse. Our theoretical results are validated with experiments.

Sparse models, including sparse Mixture-of-Experts (MoE) models, have emerged as an effective approach for scaling Transformer models. However, they often suffer from computational inefficiency since a significant number of parameters are unnecessarily involved in computations via multiplying values by zero or low activation values. To address this issue, we present \tool, a novel MoE designed to enhance both the efficacy and efficiency of sparse MoE models. \tool leverages small experts and a threshold-based router to enable tokens to selectively engage only essential parameters. Our extensive experiments on language modeling and machine translation tasks demonstrate that \tool can enhance model performance while decreasing the computation load at MoE layers by over 50\% without sacrificing performance. Furthermore, we present the versatility of \tool by applying it to dense models, enabling sparse computation during inference. We provide a comprehensive analysis and make our code available at https://anonymous.4open.science/r/XMoE.

We introduce a new family of physics-inspired generative models termed PFGM++ that unifies diffusion models and Poisson Flow Generative Models (PFGM). These models realize generative trajectories for N dimensional data by embedding paths in N{+}D dimensional space while still controlling the progression with a simple scalar norm of the D additional variables. The new models reduce to PFGM when D{=}1 and to diffusion models when D{to}infty. The flexibility of choosing D allows us to trade off robustness against rigidity as increasing D results in more concentrated coupling between the data and the additional variable norms. We dispense with the biased large batch field targets used in PFGM and instead provide an unbiased perturbation-based objective similar to diffusion models. To explore different choices of D, we provide a direct alignment method for transferring well-tuned hyperparameters from diffusion models (D{to} infty) to any finite D values. Our experiments show that models with finite D can be superior to previous state-of-the-art diffusion models on CIFAR-10/FFHQ 64{times}64 datasets, with FID scores of 1.91/2.43 when D{=}2048/128. In class-conditional setting, D{=}2048 yields current state-of-the-art FID of 1.74 on CIFAR-10. In addition, we demonstrate that models with smaller D exhibit improved robustness against modeling errors. Code is available at https://github.com/Newbeeer/pfgmpp

The infinitely wide neural network has been proven a useful and manageable mathematical model that enables the understanding of many phenomena appearing in deep learning. One example is the convergence of random deep networks to Gaussian processes that allows a rigorous analysis of the way the choice of activation function and network weights impacts the training dynamics. In this paper, we extend the seminal proof of Matthews et al. (2018) to a larger class of initial weight distributions (which we call PSEUDO-IID), including the established cases of IID and orthogonal weights, as well as the emerging low-rank and structured sparse settings celebrated for their computational speed-up benefits. We show that fully-connected and convolutional networks initialized with PSEUDO-IID distributions are all effectively equivalent up to their variance. Using our results, one can identify the Edge-of-Chaos for a broader class of neural networks and tune them at criticality in order to enhance their training. Moreover, they enable the posterior distribution of Bayesian Neural Networks to be tractable across these various initialization schemes.

The 100 MW cryogenic liquid oxygen/hydrogen multi-injector combustor BKD operated by the DLR Institute of Space Propulsion is a research platform that allows the study of thermoacoustic instabilities under realistic conditions, representative of small upper stage rocket engines. We use data from BKD experimental campaigns in which the static chamber pressure and fuel-oxidizer ratio are varied such that the first tangential mode of the combustor is excited under some conditions. We train an autoregressive Bayesian neural network model to forecast the amplitude of the dynamic pressure time series, inputting multiple sensor measurements (injector pressure/ temperature measurements, static chamber pressure, high-frequency dynamic pressure measurements, high-frequency OH* chemiluminescence measurements) and future flow rate control signals. The Bayesian nature of our algorithms allows us to work with a dataset whose size is restricted by the expense of each experimental run, without making overconfident extrapolations. We find that the networks are able to accurately forecast the evolution of the pressure amplitude and anticipate instability events on unseen experimental runs 500 milliseconds in advance. We compare the predictive accuracy of multiple models using different combinations of sensor inputs. We find that the high-frequency dynamic pressure signal is particularly informative. We also use the technique of integrated gradients to interpret the influence of different sensor inputs on the model prediction. The negative log-likelihood of data points in the test dataset indicates that predictive uncertainties are well-characterized by our Bayesian model and simulating a sensor failure event results as expected in a dramatic increase in the epistemic component of the uncertainty.

When considering a model architecture, there are several ways to reduce its memory footprint. Historically, popular approaches included selecting smaller architectures and creating sparse networks through pruning. More recently, randomized parameter-sharing (RPS) methods have gained traction for model compression at start of training. In this paper, we comprehensively assess the trade-off between memory and accuracy across RPS, pruning techniques, and building smaller models. Our findings demonstrate that RPS, which is both data and model-agnostic, consistently outperforms/matches smaller models and all moderately informed pruning strategies, such as MAG, SNIP, SYNFLOW, and GRASP, across the entire compression range. This advantage becomes particularly pronounced in higher compression scenarios. Notably, even when compared to highly informed pruning techniques like Lottery Ticket Rewinding (LTR), RPS exhibits superior performance in high compression settings. This points out inherent capacity advantage that RPS enjoys over sparse models. Theoretically, we establish RPS as a superior technique in terms of memory-efficient representation when compared to pruning for linear models. This paper argues in favor of paradigm shift towards RPS based models. During our rigorous evaluation of RPS, we identified issues in the state-of-the-art RPS technique ROAST, specifically regarding stability (ROAST's sensitivity to initialization hyperparameters, often leading to divergence) and Pareto-continuity (ROAST's inability to recover the accuracy of the original model at zero compression). We provably address both of these issues. We refer to the modified RPS, which incorporates our improvements, as STABLE-RPS.

Scientific Machine Learning (SciML) is concerned with the development of learned emulators of physical systems governed by partial differential equations (PDE). In application domains such as weather forecasting, molecular dynamics, and inverse design, ML-based surrogate models are increasingly used to augment or replace inefficient and often non-differentiable numerical simulation algorithms. While a number of ML-based methods for approximating the solutions of PDEs have been proposed in recent years, they typically do not adapt to the parameters of the PDEs, making it difficult to generalize to PDE parameters not seen during training. We propose a Channel Attention mechanism guided by PDE Parameter Embeddings (CAPE) component for neural surrogate models and a simple yet effective curriculum learning strategy. The CAPE module can be combined with neural PDE solvers allowing them to adapt to unseen PDE parameters. The curriculum learning strategy provides a seamless transition between teacher-forcing and fully auto-regressive training. We compare CAPE in conjunction with the curriculum learning strategy using a popular PDE benchmark and obtain consistent and significant improvements over the baseline models. The experiments also show several advantages of CAPE, such as its increased ability to generalize to unseen PDE parameters without large increases inference time and parameter count.

Acquisition of large datasets for three-dimensional (3D) partial differential equations are usually very expensive. Physics-informed neural operator (PINO) eliminates the high costs associated with generation of training datasets, and shows great potential in a variety of partial differential equations. In this work, we employ physics-informed neural operator, encoding the large-eddy simulation (LES) equations directly into the neural operator for simulating three-dimensional incompressible turbulent flows. We develop the LESnets (Large-Eddy Simulation nets) by adding large-eddy simulation equations to two different data-driven models, including Fourier neural operator (FNO) and implicit Fourier neural operator (IFNO) without using label data. Notably, by leveraging only PDE constraints to learn the spatio-temporal dynamics problem, LESnets retains the computational efficiency of data-driven approaches while obviating the necessity for data. Meanwhile, using large-eddy simulation equations as PDE constraints makes it possible to efficiently predict complex turbulence at coarse grids. We investigate the performance of the LESnets with two standard three-dimensional turbulent flows: decaying homogeneous isotropic turbulence and temporally evolving turbulent mixing layer. In the numerical experiments, the LESnets model shows a similar or even better accuracy as compared to traditional large-eddy simulation and data-driven models of FNO and IFNO. Moreover, the well-trained LESnets is significantly faster than traditional LES, and has a similar efficiency as the data-driven FNO and IFNO models. Thus, physics-informed neural operators have a strong potential for 3D nonlinear engineering applications.

The capabilities and adoption of deep neural networks (DNNs) grow at an exhilarating pace: Vision models accurately classify human actions in videos and identify cancerous tissue in medical scans as precisely than human experts; large language models answer wide-ranging questions, generate code, and write prose, becoming the topic of everyday dinner-table conversations. Even though their uses are exhilarating, the continually increasing model sizes and computational complexities have a dark side. The economic cost and negative environmental externalities of training and serving models is in evident disharmony with financial viability and climate action goals. Instead of pursuing yet another increase in predictive performance, this dissertation is dedicated to the improvement of neural network efficiency. Specifically, a core contribution addresses the efficiency aspects during online inference. Here, the concept of Continual Inference Networks (CINs) is proposed and explored across four publications. CINs extend prior state-of-the-art methods developed for offline processing of spatio-temporal data and reuse their pre-trained weights, improving their online processing efficiency by an order of magnitude. These advances are attained through a bottom-up computational reorganization and judicious architectural modifications. The benefit to online inference is demonstrated by reformulating several widely used network architectures into CINs, including 3D CNNs, ST-GCNs, and Transformer Encoders. An orthogonal contribution tackles the concurrent adaptation and computational acceleration of a large source model into multiple lightweight derived models. Drawing on fusible adapter networks and structured pruning, Structured Pruning Adapters achieve superior predictive accuracy under aggressive pruning using significantly fewer learned weights compared to fine-tuning with pruning.

Physics-informed neural networks (PINNs) leverage neural-networks to find the solutions of partial differential equation (PDE)-constrained optimization problems with initial conditions and boundary conditions as soft constraints. These soft constraints are often considered to be the sources of the complexity in the training phase of PINNs. Here, we demonstrate that the challenge of training (i) persists even when the boundary conditions are strictly enforced, and (ii) is closely related to the Kolmogorov n-width associated with problems demonstrating transport, convection, traveling waves, or moving fronts. Given this realization, we describe the mechanism underlying the training schemes such as those used in eXtended PINNs (XPINN), curriculum regularization, and sequence-to-sequence learning. For an important category of PDEs, i.e., governed by non-linear convection-diffusion equation, we propose reformulating PINNs on a Lagrangian frame of reference, i.e., LPINNs, as a PDE-informed solution. A parallel architecture with two branches is proposed. One branch solves for the state variables on the characteristics, and the second branch solves for the low-dimensional characteristics curves. The proposed architecture conforms to the causality innate to the convection, and leverages the direction of travel of the information in the domain. Finally, we demonstrate that the loss landscapes of LPINNs are less sensitive to the so-called "complexity" of the problems, compared to those in the traditional PINNs in the Eulerian framework.

Out-of-distribution (OOD) detection is a critical requirement for the deployment of deep neural networks. This paper introduces the HEAT model, a new post-hoc OOD detection method estimating the density of in-distribution (ID) samples using hybrid energy-based models (EBM) in the feature space of a pre-trained backbone. HEAT complements prior density estimators of the ID density, e.g. parametric models like the Gaussian Mixture Model (GMM), to provide an accurate yet robust density estimation. A second contribution is to leverage the EBM framework to provide a unified density estimation and to compose several energy terms. Extensive experiments demonstrate the significance of the two contributions. HEAT sets new state-of-the-art OOD detection results on the CIFAR-10 / CIFAR-100 benchmark as well as on the large-scale Imagenet benchmark. The code is available at: https://github.com/MarcLafon/heatood.

The equivalence of realizable and agnostic learnability is a fundamental phenomenon in learning theory. With variants ranging from classical settings like PAC learning and regression to recent trends such as adversarially robust learning, it's surprising that we still lack a unified theory; traditional proofs of the equivalence tend to be disparate, and rely on strong model-specific assumptions like uniform convergence and sample compression. In this work, we give the first model-independent framework explaining the equivalence of realizable and agnostic learnability: a three-line blackbox reduction that simplifies, unifies, and extends our understanding across a wide variety of settings. This includes models with no known characterization of learnability such as learning with arbitrary distributional assumptions and more general loss functions, as well as a host of other popular settings such as robust learning, partial learning, fair learning, and the statistical query model. More generally, we argue that the equivalence of realizable and agnostic learning is actually a special case of a broader phenomenon we call property generalization: any desirable property of a learning algorithm (e.g. noise tolerance, privacy, stability) that can be satisfied over finite hypothesis classes extends (possibly in some variation) to any learnable hypothesis class.

Out-of-distribution (OOD) generalization is critical for machine learning models deployed in the real world. However, achieving this can be fundamentally challenging, as it requires the ability to learn invariant features across different domains or environments. In this paper, we propose a novel framework HYPO (HYPerspherical OOD generalization) that provably learns domain-invariant representations in a hyperspherical space. In particular, our hyperspherical learning algorithm is guided by intra-class variation and inter-class separation principles -- ensuring that features from the same class (across different training domains) are closely aligned with their class prototypes, while different class prototypes are maximally separated. We further provide theoretical justifications on how our prototypical learning objective improves the OOD generalization bound. Through extensive experiments on challenging OOD benchmarks, we demonstrate that our approach outperforms competitive baselines and achieves superior performance. Code is available at https://github.com/deeplearning-wisc/hypo.

Simulation-based inference with conditional neural density estimators is a powerful approach to solving inverse problems in science. However, these methods typically treat the underlying forward model as a black box, with no way to exploit geometric properties such as equivariances. Equivariances are common in scientific models, however integrating them directly into expressive inference networks (such as normalizing flows) is not straightforward. We here describe an alternative method to incorporate equivariances under joint transformations of parameters and data. Our method -- called group equivariant neural posterior estimation (GNPE) -- is based on self-consistently standardizing the "pose" of the data while estimating the posterior over parameters. It is architecture-independent, and applies both to exact and approximate equivariances. As a real-world application, we use GNPE for amortized inference of astrophysical binary black hole systems from gravitational-wave observations. We show that GNPE achieves state-of-the-art accuracy while reducing inference times by three orders of magnitude.

A data-driven model (DDM) suitable for regional weather forecasting applications is presented. The model extends the Artificial Intelligence Forecasting System by introducing a stretched-grid architecture that dedicates higher resolution over a regional area of interest and maintains a lower resolution elsewhere on the globe. The model is based on graph neural networks, which naturally affords arbitrary multi-resolution grid configurations. The model is applied to short-range weather prediction for the Nordics, producing forecasts at 2.5 km spatial and 6 h temporal resolution. The model is pre-trained on 43 years of global ERA5 data at 31 km resolution and is further refined using 3.3 years of 2.5 km resolution operational analyses from the MetCoOp Ensemble Prediction System (MEPS). The performance of the model is evaluated using surface observations from measurement stations across Norway and is compared to short-range weather forecasts from MEPS. The DDM outperforms both the control run and the ensemble mean of MEPS for 2 m temperature. The model also produces competitive precipitation and wind speed forecasts, but is shown to underestimate extreme events.

With growing size of Neural Networks (NNs), model sparsification to reduce the computational cost and memory demand for model inference has become of vital interest for both research and production. While many sparsification methods have been proposed and successfully applied on individual models, to the best of our knowledge their behavior and robustness has not yet been studied on large populations of models. With this paper, we address that gap by applying two popular sparsification methods on populations of models (so called model zoos) to create sparsified versions of the original zoos. We investigate the performance of these two methods for each zoo, compare sparsification layer-wise, and analyse agreement between original and sparsified populations. We find both methods to be very robust with magnitude pruning able outperform variational dropout with the exception of high sparsification ratios above 80%. Further, we find sparsified models agree to a high degree with their original non-sparsified counterpart, and that the performance of original and sparsified model is highly correlated. Finally, all models of the model zoos and their sparsified model twins are publicly available: modelzoos.cc.

Time series foundation models have demonstrated impressive performance as zero-shot forecasters. However, achieving effectively unified training on time series remains an open challenge. Existing approaches introduce some level of model specialization to account for the highly heterogeneous nature of time series data. For instance, Moirai pursues unified training by employing multiple input/output projection layers, each tailored to handle time series at a specific frequency. Similarly, TimesFM maintains a frequency embedding dictionary for this purpose. We identify two major drawbacks to this human-imposed frequency-level model specialization: (1) Frequency is not a reliable indicator of the underlying patterns in time series. For example, time series with different frequencies can display similar patterns, while those with the same frequency may exhibit varied patterns. (2) Non-stationarity is an inherent property of real-world time series, leading to varied distributions even within a short context window of a single time series. Frequency-level specialization is too coarse-grained to capture this level of diversity. To address these limitations, this paper introduces Moirai-MoE, using a single input/output projection layer while delegating the modeling of diverse time series patterns to the sparse mixture of experts (MoE) within Transformers. With these designs, Moirai-MoE reduces reliance on human-defined heuristics and enables automatic token-level specialization. Extensive experiments on 39 datasets demonstrate the superiority of Moirai-MoE over existing foundation models in both in-distribution and zero-shot scenarios. Furthermore, this study conducts comprehensive model analyses to explore the inner workings of time series MoE foundation models and provides valuable insights for future research.

In recent years, the state-of-the-art in deep learning has been dominated by very large models that have been pre-trained on vast amounts of data. The paradigm is very simple: Investing more computational resources (optimally) leads to better performance, and even predictably so; neural scaling laws have been derived that accurately forecast the performance of a network for a desired level of compute. This leads to the notion of a "compute-optimal" model, i.e. a model that allocates a given level of compute during training optimally to maximise performance. In this work, we extend the concept of optimality by allowing for an "adaptive" model, i.e. a model that can change its shape during the course of training. By allowing the shape to adapt, we can optimally traverse between the underlying scaling laws, leading to a significant reduction in the required compute to reach a given target performance. We focus on vision tasks and the family of Vision Transformers, where the patch size as well as the width naturally serve as adaptive shape parameters. We demonstrate that, guided by scaling laws, we can design compute-optimal adaptive models that beat their "static" counterparts.

We compare the (1,lambda)-EA and the (1 + lambda)-EA on the recently introduced benchmark DisOM, which is the OneMax function with randomly planted local optima. Previous work showed that if all local optima have the same relative height, then the plus strategy never loses more than a factor O(nlog n) compared to the comma strategy. Here we show that even small random fluctuations in the heights of the local optima have a devastating effect for the plus strategy and lead to super-polynomial runtimes. On the other hand, due to their ability to escape local optima, comma strategies are unaffected by the height of the local optima and remain efficient. Our results hold for a broad class of possible distortions and show that the plus strategy, but not the comma strategy, is generally deceived by sparse unstructured fluctuations of a smooth landscape.

We introduce Diffusion World Model (DWM), a conditional diffusion model capable of predicting multistep future states and rewards concurrently. As opposed to traditional one-step dynamics models, DWM offers long-horizon predictions in a single forward pass, eliminating the need for recursive quires. We integrate DWM into model-based value estimation, where the short-term return is simulated by future trajectories sampled from DWM. In the context of offline reinforcement learning, DWM can be viewed as a conservative value regularization through generative modeling. Alternatively, it can be seen as a data source that enables offline Q-learning with synthetic data. Our experiments on the D4RL dataset confirm the robustness of DWM to long-horizon simulation. In terms of absolute performance, DWM significantly surpasses one-step dynamics models with a 44% performance gain, and achieves state-of-the-art performance.

It is almost always easier to find an accurate-but-complex model than an accurate-yet-simple model. Finding optimal, sparse, accurate models of various forms (linear models with integer coefficients, decision sets, rule lists, decision trees) is generally NP-hard. We often do not know whether the search for a simpler model will be worthwhile, and thus we do not go to the trouble of searching for one. In this work, we ask an important practical question: can accurate-yet-simple models be proven to exist, or shown likely to exist, before explicitly searching for them? We hypothesize that there is an important reason that simple-yet-accurate models often do exist. This hypothesis is that the size of the Rashomon set is often large, where the Rashomon set is the set of almost-equally-accurate models from a function class. If the Rashomon set is large, it contains numerous accurate models, and perhaps at least one of them is the simple model we desire. In this work, we formally present the Rashomon ratio as a new gauge of simplicity for a learning problem, depending on a function class and a data set. The Rashomon ratio is the ratio of the volume of the set of accurate models to the volume of the hypothesis space, and it is different from standard complexity measures from statistical learning theory. Insight from studying the Rashomon ratio provides an easy way to check whether a simpler model might exist for a problem before finding it, namely whether several different machine learning methods achieve similar performance on the data. In that sense, the Rashomon ratio is a powerful tool for understanding why and when an accurate-yet-simple model might exist. If, as we hypothesize in this work, many real-world data sets admit large Rashomon sets, the implications are vast: it means that simple or interpretable models may often be used for high-stakes decisions without losing accuracy.

This paper presents a new exploration into a category of diffusion models built upon state space architecture. We endeavor to train diffusion models for image data, wherein the traditional U-Net backbone is supplanted by a state space backbone, functioning on raw patches or latent space. Given its notable efficacy in accommodating long-range dependencies, Diffusion State Space Models (DiS) are distinguished by treating all inputs including time, condition, and noisy image patches as tokens. Our assessment of DiS encompasses both unconditional and class-conditional image generation scenarios, revealing that DiS exhibits comparable, if not superior, performance to CNN-based or Transformer-based U-Net architectures of commensurate size. Furthermore, we analyze the scalability of DiS, gauged by the forward pass complexity quantified in Gflops. DiS models with higher Gflops, achieved through augmentation of depth/width or augmentation of input tokens, consistently demonstrate lower FID. In addition to demonstrating commendable scalability characteristics, DiS-H/2 models in latent space achieve performance levels akin to prior diffusion models on class-conditional ImageNet benchmarks at the resolution of 256times256 and 512times512, while significantly reducing the computational burden. The code and models are available at: https://github.com/feizc/DiS.

It has recently been conjectured that neural network solution sets reachable via stochastic gradient descent (SGD) are convex, considering permutation invariances (Entezari et al., 2022). This means that a linear path can connect two independent solutions with low loss, given the weights of one of the models are appropriately permuted. However, current methods to test this theory often require very wide networks to succeed. In this work, we conjecture that more generally, the SGD solution set is a "star domain" that contains a "star model" that is linearly connected to all the other solutions via paths with low loss values, modulo permutations. We propose the Starlight algorithm that finds a star model of a given learning task. We validate our claim by showing that this star model is linearly connected with other independently found solutions. As an additional benefit of our study, we demonstrate better uncertainty estimates on the Bayesian Model Averaging over the obtained star domain. Further, we demonstrate star models as potential substitutes for model ensembles. Our code is available at https://github.com/aktsonthalia/starlight.

Recent work on model editing using Rank-One Model Editing (ROME), a popular model editing method, has shown that there are certain facts that the algorithm is unable to edit without breaking the model. Such edits have previously been called disabling edits. These disabling edits cause immediate model collapse and limits the use of ROME for sequential editing. In this paper, we make two main contributions. Firstly, we show that model collapse with ROME only happens when making edits using the CounterFact dataset and does not happen when using the zsRE dataset. Secondly, we find that disabling edits are an artifact of the original implementation of ROME. With this paper, we provide a more stable implementation ROME, which we call r-ROME and show that we no longer observe model collapse when making large scale sequential edits with ROME.

We present a novel application of evolutionary algorithms to automate the creation of powerful foundation models. While model merging has emerged as a promising approach for LLM development due to its cost-effectiveness, it currently relies on human intuition and domain knowledge, limiting its potential. Here, we propose an evolutionary approach that overcomes this limitation by automatically discovering effective combinations of diverse open-source models, harnessing their collective intelligence without requiring extensive additional training data or compute. Our approach operates in both parameter space and data flow space, allowing for optimization beyond just the weights of the individual models. This approach even facilitates cross-domain merging, generating models like a Japanese LLM with Math reasoning capabilities. Surprisingly, our Japanese Math LLM achieved state-of-the-art performance on a variety of established Japanese LLM benchmarks, even surpassing models with significantly more parameters, despite not being explicitly trained for such tasks. Furthermore, a culturally-aware Japanese VLM generated through our approach demonstrates its effectiveness in describing Japanese culture-specific content, outperforming previous Japanese VLMs. This work not only contributes new state-of-the-art models back to the open-source community, but also introduces a new paradigm for automated model composition, paving the way for exploring alternative, efficient approaches to foundation model development.

We study the computational limits of Low-Rank Adaptation (LoRA) update for finetuning transformer-based models using fine-grained complexity theory. Our key observation is that the existence of low-rank decompositions within the gradient computation of LoRA adaptation leads to possible algorithmic speedup. This allows us to (i) identify a phase transition behavior and (ii) prove the existence of nearly linear algorithms by controlling the LoRA update computation term by term, assuming the Strong Exponential Time Hypothesis (SETH). For the former, we identify a sharp transition in the efficiency of all possible rank-r LoRA update algorithms for transformers, based on specific norms resulting from the multiplications of the input sequence X, pretrained weights W^star, and adapter matrices alpha B A / r. Specifically, we derive a shared upper bound threshold for such norms and show that efficient (sub-quadratic) approximation algorithms of LoRA exist only below this threshold. For the latter, we prove the existence of nearly linear approximation algorithms for LoRA adaptation by utilizing the hierarchical low-rank structures of LoRA gradients and approximating the gradients with a series of chained low-rank approximations. To showcase our theory, we consider two practical scenarios: partial (e.g., only W_V and W_Q) and full adaptations (e.g., W_Q, W_V, and W_K) of weights in attention heads.

Scaling laws are typically fit using a family of models with a narrow range of frozen hyper-parameter choices. In this work we study scaling laws using a wide range of architecture and hyper-parameter choices, and highlight their impact on resulting prescriptions. As a primary artifact of our research, we release the Gemstones: the most comprehensive open-source scaling law dataset to date, consisting of over 4000 checkpoints from transformers with up to 2 billion parameters; these models have been trained with different learning rates, cooldown schedules, and architectural shapes. Our checkpoints enable more complex studies of scaling, such as a law that predicts language modeling performance as a function of model width and depth. By examining the various facets of our model suite, we find that the prescriptions of scaling laws can be highly sensitive to the experimental design process and the specific model checkpoints used during fitting. Code: https://github.com/mcleish7/gemstone-scaling-laws

Temperature scaling is a popular technique for tuning the sharpness of a model distribution. It is used extensively for sampling likely generations and calibrating model uncertainty, and even features as a controllable parameter to many large language models in deployment. However, autoregressive models rely on myopic temperature scaling that greedily optimizes the next token. To address this, we propose Long Horizon Temperature Scaling (LHTS), a novel approach for sampling from temperature-scaled joint distributions. LHTS is compatible with all likelihood-based models, and optimizes for the long-horizon likelihood of samples. We derive a temperature-dependent LHTS objective, and show that fine-tuning a model on a range of temperatures produces a single model capable of generation with a controllable long-horizon temperature parameter. We experiment with LHTS on image diffusion models and character/language autoregressive models, demonstrating advantages over myopic temperature scaling in likelihood and sample quality, and showing improvements in accuracy on a multiple choice analogy task by 10%.

Scaling laws offer valuable insights into the design of time series foundation models (TSFMs). However, previous research has largely focused on the scaling laws of TSFMs for in-distribution (ID) data, leaving their out-of-distribution (OOD) scaling behavior and the influence of model architectures less explored. In this work, we examine two common TSFM architectures, encoder-only and decoder-only Transformers, and investigate their scaling behavior on both ID and OOD data. These models are trained and evaluated across varying parameter counts, compute budgets, and dataset sizes. Our experiments reveal that the log-likelihood loss of TSFMs exhibits similar scaling behavior in both OOD and ID settings. We further compare the scaling properties across different architectures, incorporating two state-of-the-art TSFMs as case studies, showing that model architecture plays a significant role in scaling. The encoder-only Transformers demonstrate better scalability than the decoder-only Transformers, while the architectural enhancements in the two advanced TSFMs primarily improve ID performance but reduce OOD scalability. While scaling up TSFMs is expected to drive performance breakthroughs, the lack of a comprehensive understanding of TSFM scaling laws has hindered the development of a robust framework to guide model scaling. We fill this gap in this work by synthesizing our findings and providing practical guidelines for designing and scaling larger TSFMs with enhanced model capabilities.

Fourier Neural Operators (FNOs) have proven to be an efficient and effective method for resolution-independent operator learning in a broad variety of application areas across scientific machine learning. A key reason for their success is their ability to accurately model long-range dependencies in spatio-temporal data by learning global convolutions in a computationally efficient manner. To this end, FNOs rely on the discrete Fourier transform (DFT), however, DFTs cause visual and spectral artifacts as well as pronounced dissipation when learning operators in spherical coordinates since they incorrectly assume a flat geometry. To overcome this limitation, we generalize FNOs on the sphere, introducing Spherical FNOs (SFNOs) for learning operators on spherical geometries. We apply SFNOs to forecasting atmospheric dynamics, and demonstrate stable auto\-regressive rollouts for a year of simulated time (1,460 steps), while retaining physically plausible dynamics. The SFNO has important implications for machine learning-based simulation of climate dynamics that could eventually help accelerate our response to climate change.

We propose a novel hierarchical Bayesian model for learning with a large (possibly infinite) number of tasks/episodes, which suits well the few-shot meta learning problem. We consider episode-wise random variables to model episode-specific target generative processes, where these local random variables are governed by a higher-level global random variate. The global variable helps memorize the important information from historic episodes while controlling how much the model needs to be adapted to new episodes in a principled Bayesian manner. Within our model framework, the prediction on a novel episode/task can be seen as a Bayesian inference problem. However, a main obstacle in learning with a large/infinite number of local random variables in online nature, is that one is not allowed to store the posterior distribution of the current local random variable for frequent future updates, typical in conventional variational inference. We need to be able to treat each local variable as a one-time iterate in the optimization. We propose a Normal-Inverse-Wishart model, for which we show that this one-time iterate optimization becomes feasible due to the approximate closed-form solutions for the local posterior distributions. The resulting algorithm is more attractive than the MAML in that it is not required to maintain computational graphs for the whole gradient optimization steps per episode. Our approach is also different from existing Bayesian meta learning methods in that unlike dealing with a single random variable for the whole episodes, our approach has a hierarchical structure that allows one-time episodic optimization, desirable for principled Bayesian learning with many/infinite tasks. The code is available at https://github.com/minyoungkim21/niwmeta.

We study a version of adversarial classification where an adversary is empowered to corrupt data inputs up to some distance varepsilon, using tools from variational analysis. In particular, we describe necessary conditions associated with the optimal classifier subject to such an adversary. Using the necessary conditions, we derive a geometric evolution equation which can be used to track the change in classification boundaries as varepsilon varies. This evolution equation may be described as an uncoupled system of differential equations in one dimension, or as a mean curvature type equation in higher dimension. In one dimension, and under mild assumptions on the data distribution, we rigorously prove that one can use the initial value problem starting from varepsilon=0, which is simply the Bayes classifier, in order to solve for the global minimizer of the adversarial problem for small values of varepsilon. In higher dimensions we provide a similar result, albeit conditional to the existence of regular solutions of the initial value problem. In the process of proving our main results we obtain a result of independent interest connecting the original adversarial problem with an optimal transport problem under no assumptions on whether classes are balanced or not. Numerical examples illustrating these ideas are also presented.

In this work, we present a novel physics-based data-driven framework for reduced-order modeling of laser ignition in a model rocket combustor based on parameterized neural ordinary differential equations (PNODE). Deep neural networks are embedded as functions of high-dimensional parameters of laser ignition to predict various terms in a 0D flow model including the heat source function, pre-exponential factors, and activation energy. Using the governing equations of a 0D flow model, our PNODE needs only a limited number of training samples and predicts trajectories of various quantities such as temperature, pressure, and mass fractions of species while satisfying physical constraints. We validate our physics-based PNODE on solution snapshots of high-fidelity Computational Fluid Dynamics (CFD) simulations of laser-induced ignition in a prototype rocket combustor. We compare the performance of our physics-based PNODE with that of kernel ridge regression and fully connected neural networks. Our results show that our physics-based PNODE provides solutions with lower mean absolute errors of average temperature over time, thus improving the prediction of successful laser ignition with high-dimensional parameters.

We introduce Lagrangian Flow Networks (LFlows) for modeling fluid densities and velocities continuously in space and time. By construction, the proposed LFlows satisfy the continuity equation, a PDE describing mass conservation in its differentiable form. Our model is based on the insight that solutions to the continuity equation can be expressed as time-dependent density transformations via differentiable and invertible maps. This follows from classical theory of the existence and uniqueness of Lagrangian flows for smooth vector fields. Hence, we model fluid densities by transforming a base density with parameterized diffeomorphisms conditioned on time. The key benefit compared to methods relying on numerical ODE solvers or PINNs is that the analytic expression of the velocity is always consistent with changes in density. Furthermore, we require neither expensive numerical solvers, nor additional penalties to enforce the PDE. LFlows show higher predictive accuracy in density modeling tasks compared to competing models in 2D and 3D, while being computationally efficient. As a real-world application, we model bird migration based on sparse weather radar measurements.

In deep learning, performance is strongly affected by the choice of architecture and hyperparameters. While there has been extensive work on automatic hyperparameter optimization for simple spaces, complex spaces such as the space of deep architectures remain largely unexplored. As a result, the choice of architecture is done manually by the human expert through a slow trial and error process guided mainly by intuition. In this paper we describe a framework for automatically designing and training deep models. We propose an extensible and modular language that allows the human expert to compactly represent complex search spaces over architectures and their hyperparameters. The resulting search spaces are tree-structured and therefore easy to traverse. Models can be automatically compiled to computational graphs once values for all hyperparameters have been chosen. We can leverage the structure of the search space to introduce different model search algorithms, such as random search, Monte Carlo tree search (MCTS), and sequential model-based optimization (SMBO). We present experiments comparing the different algorithms on CIFAR-10 and show that MCTS and SMBO outperform random search. In addition, these experiments show that our framework can be used effectively for model discovery, as it is possible to describe expressive search spaces and discover competitive models without much effort from the human expert. Code for our framework and experiments has been made publicly available.

This paper discusses a simple and explicit toy-model example of the categorical Hopfield equations introduced in previous work of Manin and the author. These describe dynamical assignments of resources to networks, where resources are objects in unital symmetric monoidal categories and assignments are realized by summing functors. The special case discussed here is based on computational resources (computational models of neurons) as objects in a category of DNNs, with a simple choice of the endofunctors defining the Hopfield equations that reproduce the usual updating of the weights in DNNs by gradient descent.

Training state-of-the-art vision models has become prohibitively expensive for researchers and practitioners. For the sake of accessibility and resource reuse, it is important to focus on adapting these models to a variety of downstream scenarios. An interesting and practical paradigm is online test-time adaptation, according to which training data is inaccessible, no labelled data from the test distribution is available, and adaptation can only happen at test time and on a handful of samples. In this paper, we investigate how test-time adaptation methods fare for a number of pre-trained models on a variety of real-world scenarios, significantly extending the way they have been originally evaluated. We show that they perform well only in narrowly-defined experimental setups and sometimes fail catastrophically when their hyperparameters are not selected for the same scenario in which they are being tested. Motivated by the inherent uncertainty around the conditions that will ultimately be encountered at test time, we propose a particularly "conservative" approach, which addresses the problem with a Laplacian Adjusted Maximum-likelihood Estimation (LAME) objective. By adapting the model's output (not its parameters), and solving our objective with an efficient concave-convex procedure, our approach exhibits a much higher average accuracy across scenarios than existing methods, while being notably faster and have a much lower memory footprint. The code is available at https://github.com/fiveai/LAME.

We show that transformer-based large language models are computationally universal when augmented with an external memory. Any deterministic language model that conditions on strings of bounded length is equivalent to a finite automaton, hence computationally limited. However, augmenting such models with a read-write memory creates the possibility of processing arbitrarily large inputs and, potentially, simulating any algorithm. We establish that an existing large language model, Flan-U-PaLM 540B, can be combined with an associative read-write memory to exactly simulate the execution of a universal Turing machine, U_{15,2}. A key aspect of the finding is that it does not require any modification of the language model weights. Instead, the construction relies solely on designing a form of stored instruction computer that can subsequently be programmed with a specific set of prompts.

In this work, we study first-order algorithms for solving Bilevel Optimization (BO) where the objective functions are smooth but possibly nonconvex in both levels and the variables are restricted to closed convex sets. As a first step, we study the landscape of BO through the lens of penalty methods, in which the upper- and lower-level objectives are combined in a weighted sum with penalty parameter sigma > 0. In particular, we establish a strong connection between the penalty function and the hyper-objective by explicitly characterizing the conditions under which the values and derivatives of the two must be O(sigma)-close. A by-product of our analysis is the explicit formula for the gradient of hyper-objective when the lower-level problem has multiple solutions under minimal conditions, which could be of independent interest. Next, viewing the penalty formulation as O(sigma)-approximation of the original BO, we propose first-order algorithms that find an epsilon-stationary solution by optimizing the penalty formulation with sigma = O(epsilon). When the perturbed lower-level problem uniformly satisfies the small-error proximal error-bound (EB) condition, we propose a first-order algorithm that converges to an epsilon-stationary point of the penalty function, using in total O(epsilon^{-3}) and O(epsilon^{-7}) accesses to first-order (stochastic) gradient oracles when the oracle is deterministic and oracles are noisy, respectively. Under an additional assumption on stochastic oracles, we show that the algorithm can be implemented in a fully {\it single-loop} manner, i.e., with O(1) samples per iteration, and achieves the improved oracle-complexity of O(epsilon^{-3}) and O(epsilon^{-5}), respectively.

The performance of a language model has been shown to be effectively modeled as a power-law in its parameter count. Here we study the scaling behaviors of Routing Networks: architectures that conditionally use only a subset of their parameters while processing an input. For these models, parameter count and computational requirement form two independent axes along which an increase leads to better performance. In this work we derive and justify scaling laws defined on these two variables which generalize those known for standard language models and describe the performance of a wide range of routing architectures trained via three different techniques. Afterwards we provide two applications of these laws: first deriving an Effective Parameter Count along which all models scale at the same rate, and then using the scaling coefficients to give a quantitative comparison of the three routing techniques considered. Our analysis derives from an extensive evaluation of Routing Networks across five orders of magnitude of size, including models with hundreds of experts and hundreds of billions of parameters.

We present a neural operator architecture to simulate Lagrangian dynamics, such as fluid flow, granular flows, and elastoplasticity. Traditional numerical methods, such as the finite element method (FEM), suffer from long run times and large memory consumption. On the other hand, approaches based on graph neural networks are faster but still suffer from long computation times on dense graphs, which are often required for high-fidelity simulations. Our model, GIOROM or Graph Interaction Operator for Reduced-Order Modeling, learns temporal dynamics within a reduced-order setting, capturing spatial features from a highly sparse graph representation of the input and generalizing to arbitrary spatial locations during inference. The model is geometry-aware and discretization-agnostic and can generalize to different initial conditions, velocities, and geometries after training. We show that point clouds of the order of 100,000 points can be inferred from sparse graphs with sim1000 points, with negligible change in computation time. We empirically evaluate our model on elastic solids, Newtonian fluids, Non-Newtonian fluids, Drucker-Prager granular flows, and von Mises elastoplasticity. On these benchmarks, our approach results in a 25times speedup compared to other neural network-based physics simulators while delivering high-fidelity predictions of complex physical systems and showing better performance on most benchmarks. The code and the demos are provided at https://github.com/HrishikeshVish/GIOROM.

We, team AImsterdam, summarize our submission to the fastMRI challenge (Zbontar et al., 2018). Our approach builds on recent advances in invertible learning to infer models as presented in Putzky and Welling (2019). Both, our single-coil and our multi-coil model share the same basic architecture.

Sparse Mixture of Experts (SMoE) has become the key to unlocking unparalleled scalability in deep learning. SMoE has the potential to exponentially increase parameter count while maintaining the efficiency of the model by only activating a small subset of these parameters for a given sample. However, it has been observed that SMoE suffers from unstable training and has difficulty adapting to new distributions, leading to the model's lack of robustness to data contamination. To overcome these limitations, we first establish a connection between the dynamics of the expert representations in SMoEs and gradient descent on a multi-objective optimization problem. Leveraging our framework, we then integrate momentum into SMoE and propose a new family of SMoEs named MomentumSMoE. We theoretically prove and numerically demonstrate that MomentumSMoE is more stable and robust than SMoE. In particular, we verify the advantages of MomentumSMoE over SMoE on a variety of practical tasks including ImageNet-1K object recognition and WikiText-103 language modeling. We demonstrate the applicability of MomentumSMoE to many types of SMoE models, including those in the Sparse MoE model for vision (V-MoE) and the Generalist Language Model (GLaM). We also show that other advanced momentum-based optimization methods, such as Adam, can be easily incorporated into the MomentumSMoE framework for designing new SMoE models with even better performance, almost negligible additional computation cost, and simple implementations.

This paper presents a new approach and algorithm for solving a class of constrained Bi-Level Optimization (BLO) problems in which the lower-level problem involves constraints coupling both upper-level and lower-level variables. Such problems have recently gained significant attention due to their broad applicability in machine learning. However, conventional gradient-based methods unavoidably rely on computationally intensive calculations related to the Hessian matrix. To address this challenge, we begin by devising a smooth proximal Lagrangian value function to handle the constrained lower-level problem. Utilizing this construct, we introduce a single-level reformulation for constrained BLOs that transforms the original BLO problem into an equivalent optimization problem with smooth constraints. Enabled by this reformulation, we develop a Hessian-free gradient-based algorithm-termed proximal Lagrangian Value function-based Hessian-free Bi-level Algorithm (LV-HBA)-that is straightforward to implement in a single loop manner. Consequently, LV-HBA is especially well-suited for machine learning applications. Furthermore, we offer non-asymptotic convergence analysis for LV-HBA, eliminating the need for traditional strong convexity assumptions for the lower-level problem while also being capable of accommodating non-singleton scenarios. Empirical results substantiate the algorithm's superior practical performance.

Earth system models suffer from various structural and parametric errors in their representation of nonlinear, multi-scale processes, leading to uncertainties in their long-term projections. The effects of many of these errors (particularly those due to fast physics) can be quantified in short-term simulations, e.g., as differences between the predicted and observed states (analysis increments). With the increase in the availability of high-quality observations and simulations, learning nudging from these increments to correct model errors has become an active research area. However, most studies focus on using neural networks, which while powerful, are hard to interpret, are data-hungry, and poorly generalize out-of-distribution. Here, we show the capabilities of Model Error Discovery with Interpretability and Data Assimilation (MEDIDA), a general, data-efficient framework that uses sparsity-promoting equation-discovery techniques to learn model errors from analysis increments. Using two-layer quasi-geostrophic turbulence as the test case, MEDIDA is shown to successfully discover various linear and nonlinear structural/parametric errors when full observations are available. Discovery from spatially sparse observations is found to require highly accurate interpolation schemes. While NNs have shown success as interpolators in recent studies, here, they are found inadequate due to their inability to accurately represent small scales, a phenomenon known as spectral bias. We show that a general remedy, adding a random Fourier feature layer to the NN, resolves this issue enabling MEDIDA to successfully discover model errors from sparse observations. These promising results suggest that with further development, MEDIDA could be scaled up to models of the Earth system and real observations.

The scientific scale-up of large language models (LLMs) necessitates a comprehensive understanding of their scaling properties. However, the existing literature on the scaling properties only yields an incomplete answer: optimization loss decreases predictably as the model size increases, in line with established scaling law; yet no scaling law for task has been established and the task performances are far from predictable during scaling. Task performances typically show minor gains on small models until they improve dramatically once models exceed a size threshold, exemplifying the ``emergent abilities''. In this study, we discover that small models, although they exhibit minor performance, demonstrate critical and consistent task performance improvements that are not captured by conventional evaluation strategies due to insufficient measurement resolution. To measure such improvements, we introduce PassUntil, an evaluation strategy through massive sampling in the decoding phase. We conduct quantitative investigations into the scaling law of task performance. Firstly, a strict task scaling law is identified, enhancing the predictability of task performances. Remarkably, we are able to predict the performance of the 2.4B model on code generation with merely 0.05\% deviation before training starts. Secondly, underpinned by PassUntil, we observe concrete evidence of emergent abilities and ascertain that they are not in conflict with the continuity of performance improvement. Their semblance to break-through is that their scaling curve cannot be fitted by standard scaling law function. We then introduce a mathematical definition for the emergent abilities. Through the definition, we refute a prevalent ``multi-step reasoning hypothesis'' regarding the genesis of emergent abilities and propose a new hypothesis with a satisfying fit to the observed scaling curve.

Despite remarkable progress achieved, most neural architecture search (NAS) methods focus on searching for one single accurate and robust architecture. To further build models with better generalization capability and performance, model ensemble is usually adopted and performs better than stand-alone models. Inspired by the merits of model ensemble, we propose to search for multiple diverse models simultaneously as an alternative way to find powerful models. Searching for ensembles is non-trivial and has two key challenges: enlarged search space and potentially more complexity for the searched model. In this paper, we propose a one-shot neural ensemble architecture search (NEAS) solution that addresses the two challenges. For the first challenge, we introduce a novel diversity-based metric to guide search space shrinking, considering both the potentiality and diversity of candidate operators. For the second challenge, we enable a new search dimension to learn layer sharing among different models for efficiency purposes. The experiments on ImageNet clearly demonstrate that our solution can improve the supernet's capacity of ranking ensemble architectures, and further lead to better search results. The discovered architectures achieve superior performance compared with state-of-the-arts such as MobileNetV3 and EfficientNet families under aligned settings. Moreover, we evaluate the generalization ability and robustness of our searched architecture on the COCO detection benchmark and achieve a 3.1% improvement on AP compared with MobileNetV3. Codes and models are available at https://github.com/researchmm/NEAS.

Many deep learning applications benefit from using large models with billions of parameters. Training these models is notoriously expensive due to the need for specialized HPC clusters. In this work, we consider alternative setups for training large models: using cheap "preemptible" instances or pooling existing resources from multiple regions. We analyze the performance of existing model-parallel algorithms in these conditions and find configurations where training larger models becomes less communication-intensive. Based on these findings, we propose SWARM parallelism, a model-parallel training algorithm designed for poorly connected, heterogeneous and unreliable devices. SWARM creates temporary randomized pipelines between nodes that are rebalanced in case of failure. We empirically validate our findings and compare SWARM parallelism with existing large-scale training approaches. Finally, we combine our insights with compression strategies to train a large Transformer language model with 1B shared parameters (approximately 13B before sharing) on preemptible T4 GPUs with less than 200Mb/s network.

Mixture-of-Experts (MoE) models can achieve promising results with outrageous large amount of parameters but constant computation cost, and thus it has become a trend in model scaling. Still it is a mystery how MoE layers bring quality gains by leveraging the parameters with sparse activation. In this work, we investigate several key factors in sparse expert models. We observe that load imbalance may not be a significant problem affecting model quality, contrary to the perspectives of recent studies, while the number of sparsely activated experts k and expert capacity C in top-k routing can significantly make a difference in this context. Furthermore, we take a step forward to propose a simple method called expert prototyping that splits experts into different prototypes and applies k top-1 routing. This strategy improves the model quality but maintains constant computational costs, and our further exploration on extremely large-scale models reflects that it is more effective in training larger models. We push the model scale to over 1 trillion parameters and implement it on solely 480 NVIDIA V100-32GB GPUs, in comparison with the recent SOTAs on 2048 TPU cores. The proposed giant model achieves substantial speedup in convergence over the same-size baseline.

As the training of giant dense models hits the boundary on the availability and capability of the hardware resources today, Mixture-of-Experts (MoE) models become one of the most promising model architectures due to their significant training cost reduction compared to a quality-equivalent dense model. Its training cost saving is demonstrated from encoder-decoder models (prior works) to a 5x saving for auto-aggressive language models (this work along with parallel explorations). However, due to the much larger model size and unique architecture, how to provide fast MoE model inference remains challenging and unsolved, limiting its practical usage. To tackle this, we present DeepSpeed-MoE, an end-to-end MoE training and inference solution as part of the DeepSpeed library, including novel MoE architecture designs and model compression techniques that reduce MoE model size by up to 3.7x, and a highly optimized inference system that provides 7.3x better latency and cost compared to existing MoE inference solutions. DeepSpeed-MoE offers an unprecedented scale and efficiency to serve massive MoE models with up to 4.5x faster and 9x cheaper inference compared to quality-equivalent dense models. We hope our innovations and systems help open a promising path to new directions in the large model landscape, a shift from dense to sparse MoE models, where training and deploying higher-quality models with fewer resources becomes more widely possible.

We give the first efficient algorithm for learning halfspaces in the testable learning model recently defined by Rubinfeld and Vasilyan (2023). In this model, a learner certifies that the accuracy of its output hypothesis is near optimal whenever the training set passes an associated test, and training sets drawn from some target distribution -- e.g., the Gaussian -- must pass the test. This model is more challenging than distribution-specific agnostic or Massart noise models where the learner is allowed to fail arbitrarily if the distributional assumption does not hold. We consider the setting where the target distribution is Gaussian (or more generally any strongly log-concave distribution) in d dimensions and the noise model is either Massart or adversarial (agnostic). For Massart noise, our tester-learner runs in polynomial time and outputs a hypothesis with (information-theoretically optimal) error opt + epsilon for any strongly log-concave target distribution. For adversarial noise, our tester-learner obtains error O(opt) + epsilon in polynomial time when the target distribution is Gaussian; for strongly log-concave distributions, we obtain O(opt) + epsilon in quasipolynomial time. Prior work on testable learning ignores the labels in the training set and checks that the empirical moments of the covariates are close to the moments of the base distribution. Here we develop new tests of independent interest that make critical use of the labels and combine them with the moment-matching approach of Gollakota et al. (2023). This enables us to simulate a variant of the algorithm of Diakonikolas et al. (2020) for learning noisy halfspaces using nonconvex SGD but in the testable learning setting.

Numerous biological and physical processes can be modeled as systems of interacting entities evolving continuously over time, e.g. the dynamics of communicating cells or physical particles. Learning the dynamics of such systems is essential for predicting the temporal evolution of populations across novel samples and unseen environments. Flow-based models allow for learning these dynamics at the population level - they model the evolution of the entire distribution of samples. However, current flow-based models are limited to a single initial population and a set of predefined conditions which describe different dynamics. We argue that multiple processes in natural sciences have to be represented as vector fields on the Wasserstein manifold of probability densities. That is, the change of the population at any moment in time depends on the population itself due to the interactions between samples. In particular, this is crucial for personalized medicine where the development of diseases and their respective treatment response depends on the microenvironment of cells specific to each patient. We propose Meta Flow Matching (MFM), a practical approach to integrating along these vector fields on the Wasserstein manifold by amortizing the flow model over the initial populations. Namely, we embed the population of samples using a Graph Neural Network (GNN) and use these embeddings to train a Flow Matching model. This gives MFM the ability to generalize over the initial distributions unlike previously proposed methods. We demonstrate the ability of MFM to improve prediction of individual treatment responses on a large scale multi-patient single-cell drug screen dataset.

Early warning signals have been proposed to forecast the possibility of a critical transition, such as the eutrophication of a lake, the collapse of a coral reef, or the end of a glacial period. Because such transitions often unfold on temporal and spatial scales that can be difficult to approach by experimental manipulation, research has often relied on historical observations as a source of natural experiments. Here we examine a critical difference between selecting systems for study based on the fact that we have observed a critical transition and those systems for which we wish to forecast the approach of a transition. This difference arises by conditionally selecting systems known to experience a transition of some sort and failing to account for the bias this introduces -- a statistical error often known as the Prosecutor's Fallacy. By analysing simulated systems that have experienced transitions purely by chance, we reveal an elevated rate of false positives in common warning signal statistics. We further demonstrate a model-based approach that is less subject to this bias than these more commonly used summary statistics. We note that experimental studies with replicates avoid this pitfall entirely.

The reproducibility and transparency of large language models are crucial for advancing open research, ensuring the trustworthiness of results, and enabling investigations into data and model biases, as well as potential risks. To this end, we release OpenELM, a state-of-the-art open language model. OpenELM uses a layer-wise scaling strategy to efficiently allocate parameters within each layer of the transformer model, leading to enhanced accuracy. For example, with a parameter budget of approximately one billion parameters, OpenELM exhibits a 2.36% improvement in accuracy compared to OLMo while requiring 2times fewer pre-training tokens. Diverging from prior practices that only provide model weights and inference code, and pre-train on private datasets, our release includes the complete framework for training and evaluation of the language model on publicly available datasets, including training logs, multiple checkpoints, and pre-training configurations. We also release code to convert models to MLX library for inference and fine-tuning on Apple devices. This comprehensive release aims to empower and strengthen the open research community, paving the way for future open research endeavors. Our source code along with pre-trained model weights and training recipes is available at https://github.com/apple/corenet. Additionally, \model models can be found on HuggingFace at: https://huggingface.co/apple/OpenELM.

Air pollution poses a significant threat to public health and well-being, particularly in urban areas. This study introduces a series of machine-learning models that integrate data from the Sentinel-5P satellite, meteorological conditions, and topological characteristics to forecast future levels of five major pollutants. The investigation delineates the process of data collection, detailing the combination of diverse data sources utilized in the study. Through experiments conducted in the Milan metropolitan area, the models demonstrate their efficacy in predicting pollutant levels for the forthcoming day, achieving a percentage error of around 30%. The proposed models are advantageous as they are independent of monitoring stations, facilitating their use in areas without existing infrastructure. Additionally, we have released the collected dataset to the public, aiming to stimulate further research in this field. This research contributes to advancing our understanding of urban air quality dynamics and emphasizes the importance of amalgamating satellite, meteorological, and topographical data to develop robust pollution forecasting models.

Hyperbolic space has proven to be well-suited for capturing hierarchical relations in data, such as trees and directed acyclic graphs. Prior work introduced the concept of entailment cones, which uses partial orders defined by nested cones in the Poincar\'e ball to model hierarchies. Here, we introduce the ``shadow cones" framework, a physics-inspired entailment cone construction. Specifically, we model partial orders as subset relations between shadows formed by a light source and opaque objects in hyperbolic space. The shadow cones framework generalizes entailment cones to a broad class of formulations and hyperbolic space models beyond the Poincar\'e ball. This results in clear advantages over existing constructions: for example, shadow cones possess better optimization properties over constructions limited to the Poincar\'e ball. Our experiments on datasets of various sizes and hierarchical structures show that shadow cones consistently and significantly outperform existing entailment cone constructions. These results indicate that shadow cones are an effective way to model partial orders in hyperbolic space, offering physically intuitive and novel insights about the nature of such structures.

Asymmetrical distance structures (quasimetrics) are ubiquitous in our lives and are gaining more attention in machine learning applications. Imposing such quasimetric structures in model representations has been shown to improve many tasks, including reinforcement learning (RL) and causal relation learning. In this work, we present four desirable properties in such quasimetric models, and show how prior works fail at them. We propose Interval Quasimetric Embedding (IQE), which is designed to satisfy all four criteria. On three quasimetric learning experiments, IQEs show strong approximation and generalization abilities, leading to better performance and improved efficiency over prior methods. Project Page: https://www.tongzhouwang.info/interval_quasimetric_embedding Quasimetric Learning Code Package: https://www.github.com/quasimetric-learning/torch-quasimetric

The impressive capabilities of Large Language Models (LLMs) across diverse tasks are now well-established, yet their effective deployment necessitates careful hyperparameter optimization. Through extensive empirical studies involving grid searches across diverse configurations, we discover universal scaling laws governing these hyperparameters: optimal learning rate follows a power-law relationship with both model parameters and data sizes, while optimal batch size scales primarily with data sizes. Our analysis reveals a convex optimization landscape for hyperparameters under fixed models and data size conditions. This convexity implies an optimal hyperparameter plateau. We contribute a universal, plug-and-play optimal hyperparameter tool for the community. Its estimated values on the test set are merely 0.07\% away from the globally optimal LLM performance found via an exhaustive search. These laws demonstrate remarkable robustness across variations in model sparsity, training data distribution, and model shape. To our best known, this is the first work that unifies different model shapes and structures, such as Mixture-of-Experts models and dense transformers, as well as establishes optimal hyperparameter scaling laws across diverse data distributions. This exhaustive optimization process demands substantial computational resources, utilizing nearly one million NVIDIA H800 GPU hours to train 3,700 LLMs of varying sizes and hyperparameters from scratch and consuming approximately 100 trillion tokens in total. To facilitate reproducibility and further research, we will progressively release all loss measurements and model checkpoints through our designated repository https://step-law.github.io/

As AI model size grows, neural scaling laws have become a crucial tool to predict the improvements of large models when increasing capacity and the size of original (human or natural) training data. Yet, the widespread use of popular models means that the ecosystem of online data and text will co-evolve to progressively contain increased amounts of synthesized data. In this paper we ask: How will the scaling laws change in the inevitable regime where synthetic data makes its way into the training corpus? Will future models, still improve, or be doomed to degenerate up to total (model) collapse? We develop a theoretical framework of model collapse through the lens of scaling laws. We discover a wide range of decay phenomena, analyzing loss of scaling, shifted scaling with number of generations, the ''un-learning" of skills, and grokking when mixing human and synthesized data. Our theory is validated by large-scale experiments with a transformer on an arithmetic task and text generation using the large language model Llama2.

Foundation models (FMs) are pre-trained on large-scale datasets and then fine-tuned on a downstream task for a specific application. The most successful and most commonly used fine-tuning method is to update the pre-trained weights via a low-rank adaptation (LoRA). LoRA introduces new weight matrices that are usually initialized at random with a uniform rank distribution across model weights. Recent works focus on weight-driven initialization or learning of adaptive ranks during training. Both approaches have only been investigated in isolation, resulting in slow convergence or a uniform rank distribution, in turn leading to sub-optimal performance. We propose to enhance LoRA by initializing the new weights in a data-driven manner by computing singular value decomposition on minibatches of activation vectors. Then, we initialize the LoRA matrices with the obtained right-singular vectors and re-distribute ranks among all weight matrices to explain the maximal amount of variance and continue the standard LoRA fine-tuning procedure. This results in our new method Explained Variance Adaptation (EVA). We apply EVA to a variety of fine-tuning tasks ranging from language generation and understanding to image classification and reinforcement learning. EVA exhibits faster convergence than competitors and attains the highest average score across a multitude of tasks per domain.

We present OLMo 2, the next generation of our fully open language models. OLMo 2 includes dense autoregressive models with improved architecture and training recipe, pretraining data mixtures, and instruction tuning recipes. Our modified model architecture and training recipe achieve both better training stability and improved per-token efficiency. Our updated pretraining data mixture introduces a new, specialized data mix called Dolmino Mix 1124, which significantly improves model capabilities across many downstream task benchmarks when introduced via late-stage curriculum training (i.e. specialized data during the annealing phase of pretraining). Finally, we incorporate best practices from T\"ulu 3 to develop OLMo 2-Instruct, focusing on permissive data and extending our final-stage reinforcement learning with verifiable rewards (RLVR). Our OLMo 2 base models sit at the Pareto frontier of performance to compute, often matching or outperforming open-weight only models like Llama 3.1 and Qwen 2.5 while using fewer FLOPs and with fully transparent training data, code, and recipe. Our fully open OLMo 2-Instruct models are competitive with or surpassing open-weight only models of comparable size, including Qwen 2.5, Llama 3.1 and Gemma 2. We release all OLMo 2 artifacts openly -- models at 7B and 13B scales, both pretrained and post-trained, including their full training data, training code and recipes, training logs and thousands of intermediate checkpoints. The final instruction model is available on the Ai2 Playground as a free research demo.

The existence of a plethora of language models makes the problem of selecting the best one for a custom task challenging. Most state-of-the-art methods leverage transformer-based models (e.g., BERT) or their variants. Training such models and exploring their hyperparameter space, however, is computationally expensive. Prior work proposes several neural architecture search (NAS) methods that employ performance predictors (e.g., surrogate models) to address this issue; however, analysis has been limited to homogeneous models that use fixed dimensionality throughout the network. This leads to sub-optimal architectures. To address this limitation, we propose a suite of heterogeneous and flexible models, namely FlexiBERT, that have varied encoder layers with a diverse set of possible operations and different hidden dimensions. For better-posed surrogate modeling in this expanded design space, we propose a new graph-similarity-based embedding scheme. We also propose a novel NAS policy, called BOSHNAS, that leverages this new scheme, Bayesian modeling, and second-order optimization, to quickly train and use a neural surrogate model to converge to the optimal architecture. A comprehensive set of experiments shows that the proposed policy, when applied to the FlexiBERT design space, pushes the performance frontier upwards compared to traditional models. FlexiBERT-Mini, one of our proposed models, has 3% fewer parameters than BERT-Mini and achieves 8.9% higher GLUE score. A FlexiBERT model with equivalent performance as the best homogeneous model achieves 2.6x smaller size. FlexiBERT-Large, another proposed model, achieves state-of-the-art results, outperforming the baseline models by at least 5.7% on the GLUE benchmark.

Predictive multiplicity refers to the phenomenon in which classification tasks may admit multiple competing models that achieve almost-equally-optimal performance, yet generate conflicting outputs for individual samples. This presents significant concerns, as it can potentially result in systemic exclusion, inexplicable discrimination, and unfairness in practical applications. Measuring and mitigating predictive multiplicity, however, is computationally challenging due to the need to explore all such almost-equally-optimal models, known as the Rashomon set, in potentially huge hypothesis spaces. To address this challenge, we propose a novel framework that utilizes dropout techniques for exploring models in the Rashomon set. We provide rigorous theoretical derivations to connect the dropout parameters to properties of the Rashomon set, and empirically evaluate our framework through extensive experimentation. Numerical results show that our technique consistently outperforms baselines in terms of the effectiveness of predictive multiplicity metric estimation, with runtime speedup up to 20times sim 5000times. With efficient Rashomon set exploration and metric estimation, mitigation of predictive multiplicity is then achieved through dropout ensemble and model selection.

Non-linear state-space models, also known as general hidden Markov models, are ubiquitous in statistical machine learning, being the most classical generative models for serial data and sequences in general. The particle-based, rapid incremental smoother PaRIS is a sequential Monte Carlo (SMC) technique allowing for efficient online approximation of expectations of additive functionals under the smoothing distribution in these models. Such expectations appear naturally in several learning contexts, such as likelihood estimation (MLE) and Markov score climbing (MSC). PARIS has linear computational complexity, limited memory requirements and comes with non-asymptotic bounds, convergence results and stability guarantees. Still, being based on self-normalised importance sampling, the PaRIS estimator is biased. Our first contribution is to design a novel additive smoothing algorithm, the Parisian particle Gibbs PPG sampler, which can be viewed as a PaRIS algorithm driven by conditional SMC moves, resulting in bias-reduced estimates of the targeted quantities. We substantiate the PPG algorithm with theoretical results, including new bounds on bias and variance as well as deviation inequalities. Our second contribution is to apply PPG in a learning framework, covering MLE and MSC as special examples. In this context, we establish, under standard assumptions, non-asymptotic bounds highlighting the value of bias reduction and the implicit Rao--Blackwellization of PPG. These are the first non-asymptotic results of this kind in this setting. We illustrate our theoretical results with numerical experiments supporting our claims.

In this paper, we tackle the important yet under-investigated problem of making long-horizon prediction of event sequences. Existing state-of-the-art models do not perform well at this task due to their autoregressive structure. We propose HYPRO, a hybridly normalized probabilistic model that naturally fits this task: its first part is an autoregressive base model that learns to propose predictions; its second part is an energy function that learns to reweight the proposals such that more realistic predictions end up with higher probabilities. We also propose efficient training and inference algorithms for this model. Experiments on multiple real-world datasets demonstrate that our proposed HYPRO model can significantly outperform previous models at making long-horizon predictions of future events. We also conduct a range of ablation studies to investigate the effectiveness of each component of our proposed methods.

Although large pre-trained models of code have delivered significant advancements in various code processing tasks, there is an impediment to the wide and fluent adoption of these powerful models in software developers' daily workflow: these large models consume hundreds of megabytes of memory and run slowly on personal devices, which causes problems in model deployment and greatly degrades the user experience. It motivates us to propose Compressor, a novel approach that can compress the pre-trained models of code into extremely small models with negligible performance sacrifice. Our proposed method formulates the design of tiny models as simplifying the pre-trained model architecture: searching for a significantly smaller model that follows an architectural design similar to the original pre-trained model. Compressor proposes a genetic algorithm (GA)-based strategy to guide the simplification process. Prior studies found that a model with higher computational cost tends to be more powerful. Inspired by this insight, the GA algorithm is designed to maximize a model's Giga floating-point operations (GFLOPs), an indicator of the model computational cost, to satisfy the constraint of the target model size. Then, we use the knowledge distillation technique to train the small model: unlabelled data is fed into the large model and the outputs are used as labels to train the small model. We evaluate Compressor with two state-of-the-art pre-trained models, i.e., CodeBERT and GraphCodeBERT, on two important tasks, i.e., vulnerability prediction and clone detection. We use our method to compress pre-trained models to a size (3 MB), which is 160times smaller than the original size. The results show that compressed CodeBERT and GraphCodeBERT are 4.31times and 4.15times faster than the original model at inference, respectively. More importantly, ...

AI emulators for forecasting have emerged as powerful tools that can outperform conventional numerical predictions. The next frontier is to build emulators for long-term climate projections with robust skill across a wide range of spatiotemporal scales, a particularly important goal for the ocean. Our work builds a skillful global emulator of the ocean component of a state-of-the-art climate model. We emulate key ocean variables, sea surface height, horizontal velocities, temperature, and salinity, across their full depth. We use a modified ConvNeXt UNet architecture trained on multidepth levels of ocean data. We show that the ocean emulator - Samudra - which exhibits no drift relative to the truth, can reproduce the depth structure of ocean variables and their interannual variability. Samudra is stable for centuries and 150 times faster than the original ocean model. Samudra struggles to capture the correct magnitude of the forcing trends and simultaneously remains stable, requiring further work.

Diffusion models have demonstrated impressive generative capabilities, but their exposure bias problem, described as the input mismatch between training and sampling, lacks in-depth exploration. In this paper, we systematically investigate the exposure bias problem in diffusion models by first analytically modelling the sampling distribution, based on which we then attribute the prediction error at each sampling step as the root cause of the exposure bias issue. Furthermore, we discuss potential solutions to this issue and propose an intuitive metric for it. Along with the elucidation of exposure bias, we propose a simple, yet effective, training-free method called Epsilon Scaling to alleviate the exposure bias. We show that Epsilon Scaling explicitly moves the sampling trajectory closer to the vector field learned in the training phase by scaling down the network output (Epsilon), mitigating the input mismatch between training and sampling. Experiments on various diffusion frameworks (ADM, DDPM/DDIM, EDM, LDM), unconditional and conditional settings, and deterministic vs. stochastic sampling verify the effectiveness of our method. Remarkably, our ADM-ES, as a SOTA stochastic sampler, obtains 2.17 FID on CIFAR-10 under 100-step unconditional generation. The code is available at https://github.com/forever208/ADM-ES and https://github.com/forever208/EDM-ES.

Large language models (LLMs) have achieved significant performance gains via scaling up model sizes and/or data. However, recent evidence suggests diminishing returns from such approaches, motivating scaling the computation spent at inference time. Existing inference-time scaling methods, usually with reward models, cast the task as a search problem, which tends to be vulnerable to reward hacking as a consequence of approximation errors in reward models. In this paper, we instead cast inference-time scaling as a probabilistic inference task and leverage sampling-based techniques to explore the typical set of the state distribution of a state-space model with an approximate likelihood, rather than optimize for its mode directly. We propose a novel inference-time scaling approach by adapting particle-based Monte Carlo methods to this task. Our empirical evaluation demonstrates that our methods have a 4-16x better scaling rate over our deterministic search counterparts on various challenging mathematical reasoning tasks. Using our approach, we show that Qwen2.5-Math-1.5B-Instruct can surpass GPT-4o accuracy in only 4 rollouts, while Qwen2.5-Math-7B-Instruct scales to o1 level accuracy in only 32 rollouts. Our work not only presents an effective method to inference-time scaling, but also connects the rich literature in probabilistic inference with inference-time scaling of LLMs to develop more robust algorithms in future work. Code and further information is available at https://probabilistic-inference-scaling.github.io.

We propose a new approach for generative modeling based on training a neural network to be idempotent. An idempotent operator is one that can be applied sequentially without changing the result beyond the initial application, namely f(f(z))=f(z). The proposed model f is trained to map a source distribution (e.g, Gaussian noise) to a target distribution (e.g. realistic images) using the following objectives: (1) Instances from the target distribution should map to themselves, namely f(x)=x. We define the target manifold as the set of all instances that f maps to themselves. (2) Instances that form the source distribution should map onto the defined target manifold. This is achieved by optimizing the idempotence term, f(f(z))=f(z) which encourages the range of f(z) to be on the target manifold. Under ideal assumptions such a process provably converges to the target distribution. This strategy results in a model capable of generating an output in one step, maintaining a consistent latent space, while also allowing sequential applications for refinement. Additionally, we find that by processing inputs from both target and source distributions, the model adeptly projects corrupted or modified data back to the target manifold. This work is a first step towards a ``global projector'' that enables projecting any input into a target data distribution.

Most currently deployed large language models (LLMs) undergo continuous training or additional finetuning. By contrast, most research into LLMs' internal mechanisms focuses on models at one snapshot in time (the end of pre-training), raising the question of whether their results generalize to real-world settings. Existing studies of mechanisms over time focus on encoder-only or toy models, which differ significantly from most deployed models. In this study, we track how model mechanisms, operationalized as circuits, emerge and evolve across 300 billion tokens of training in decoder-only LLMs, in models ranging from 70 million to 2.8 billion parameters. We find that task abilities and the functional components that support them emerge consistently at similar token counts across scale. Moreover, although such components may be implemented by different attention heads over time, the overarching algorithm that they implement remains. Surprisingly, both these algorithms and the types of components involved therein can replicate across model scale. These results suggest that circuit analyses conducted on small models at the end of pre-training can provide insights that still apply after additional pre-training and over model scale.

Diffusion models, which employ stochastic differential equations to sample images through integrals, have emerged as a dominant class of generative models. However, the rationality of the diffusion process itself receives limited attention, leaving the question of whether the problem is well-posed and well-conditioned. In this paper, we uncover a vexing propensity of diffusion models: they frequently exhibit the infinite Lipschitz near the zero point of timesteps. This poses a threat to the stability and accuracy of the diffusion process, which relies on integral operations. We provide a comprehensive evaluation of the issue from both theoretical and empirical perspectives. To address this challenge, we propose a novel approach, dubbed E-TSDM, which eliminates the Lipschitz singularity of the diffusion model near zero. Remarkably, our technique yields a substantial improvement in performance, e.g., on the high-resolution FFHQ dataset (256times256). Moreover, as a byproduct of our method, we manage to achieve a dramatic reduction in the Frechet Inception Distance of other acceleration methods relying on network Lipschitz, including DDIM and DPM-Solver, by over 33%. We conduct extensive experiments on diverse datasets to validate our theory and method. Our work not only advances the understanding of the general diffusion process, but also provides insights for the design of diffusion models.

Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuels synthesis, long-term energy storage, and renewable fertilizer production. Despite considerable effort by the catalysis community to apply machine learning models to the computational catalyst discovery process, it remains an open challenge to build models that can generalize across both elemental compositions of surfaces and adsorbate identity/configurations, perhaps because datasets have been smaller in catalysis than related fields. To address this we developed the OC20 dataset, consisting of 1,281,040 Density Functional Theory (DFT) relaxations (~264,890,000 single point evaluations) across a wide swath of materials, surfaces, and adsorbates (nitrogen, carbon, and oxygen chemistries). We supplemented this dataset with randomly perturbed structures, short timescale molecular dynamics, and electronic structure analyses. The dataset comprises three central tasks indicative of day-to-day catalyst modeling and comes with pre-defined train/validation/test splits to facilitate direct comparisons with future model development efforts. We applied three state-of-the-art graph neural network models (CGCNN, SchNet, Dimenet++) to each of these tasks as baseline demonstrations for the community to build on. In almost every task, no upper limit on model size was identified, suggesting that even larger models are likely to improve on initial results. The dataset and baseline models are both provided as open resources, as well as a public leader board to encourage community contributions to solve these important tasks.

Graph neural networks (GNNs) have recently become the standard approach for learning with graph-structured data. Prior work has shed light into their potential, but also their limitations. Unfortunately, it was shown that standard GNNs are limited in their expressive power. These models are no more powerful than the 1-dimensional Weisfeiler-Leman (1-WL) algorithm in terms of distinguishing non-isomorphic graphs. In this paper, we propose Path Neural Networks (PathNNs), a model that updates node representations by aggregating paths emanating from nodes. We derive three different variants of the PathNN model that aggregate single shortest paths, all shortest paths and all simple paths of length up to K. We prove that two of these variants are strictly more powerful than the 1-WL algorithm, and we experimentally validate our theoretical results. We find that PathNNs can distinguish pairs of non-isomorphic graphs that are indistinguishable by 1-WL, while our most expressive PathNN variant can even distinguish between 3-WL indistinguishable graphs. The different PathNN variants are also evaluated on graph classification and graph regression datasets, where in most cases, they outperform the baseline methods.

Recent years have seen the advent of molecular simulation datasets that are orders of magnitude larger and more diverse. These new datasets differ substantially in four aspects of complexity: 1. Chemical diversity (number of different elements), 2. system size (number of atoms per sample), 3. dataset size (number of data samples), and 4. domain shift (similarity of the training and test set). Despite these large differences, benchmarks on small and narrow datasets remain the predominant method of demonstrating progress in graph neural networks (GNNs) for molecular simulation, likely due to cheaper training compute requirements. This raises the question -- does GNN progress on small and narrow datasets translate to these more complex datasets? This work investigates this question by first developing the GemNet-OC model based on the large Open Catalyst 2020 (OC20) dataset. GemNet-OC outperforms the previous state-of-the-art on OC20 by 16% while reducing training time by a factor of 10. We then compare the impact of 18 model components and hyperparameter choices on performance in multiple datasets. We find that the resulting model would be drastically different depending on the dataset used for making model choices. To isolate the source of this discrepancy we study six subsets of the OC20 dataset that individually test each of the above-mentioned four dataset aspects. We find that results on the OC-2M subset correlate well with the full OC20 dataset while being substantially cheaper to train on. Our findings challenge the common practice of developing GNNs solely on small datasets, but highlight ways of achieving fast development cycles and generalizable results via moderately-sized, representative datasets such as OC-2M and efficient models such as GemNet-OC. Our code and pretrained model weights are open-sourced.

Large multi-modal models (LMMs) exhibit remarkable performance across numerous tasks. However, generalist LMMs often suffer from performance degradation when tuned over a large collection of tasks. Recent research suggests that Mixture of Experts (MoE) architectures are useful for instruction tuning, but for LMMs of parameter size around O(50-100B), the prohibitive cost of replicating and storing the expert models severely limits the number of experts we can use. We propose Omni-SMoLA, an architecture that uses the Soft MoE approach to (softly) mix many multimodal low rank experts, and avoids introducing a significant number of new parameters compared to conventional MoE models. The core intuition here is that the large model provides a foundational backbone, while different lightweight experts residually learn specialized knowledge, either per-modality or multimodally. Extensive experiments demonstrate that the SMoLA approach helps improve the generalist performance across a broad range of generative vision-and-language tasks, achieving new SoTA generalist performance that often matches or outperforms single specialized LMM baselines, as well as new SoTA specialist performance.

Lattices are architected metamaterials whose properties strongly depend on their geometrical design. The analogy between lattices and graphs enables the use of graph neural networks (GNNs) as a faster surrogate model compared to traditional methods such as finite element modelling. In this work, we generate a big dataset of structure-property relationships for strut-based lattices. The dataset is made available to the community which can fuel the development of methods anchored in physical principles for the fitting of fourth-order tensors. In addition, we present a higher-order GNN model trained on this dataset. The key features of the model are (i) SE(3) equivariance, and (ii) consistency with the thermodynamic law of conservation of energy. We compare the model to non-equivariant models based on a number of error metrics and demonstrate its benefits in terms of predictive performance and reduced training requirements. Finally, we demonstrate an example application of the model to an architected material design task. The methods which we developed are applicable to fourth-order tensors beyond elasticity such as piezo-optical tensor etc.

We propose a general two-stage algorithm that enjoys a provable scaling law for the test-time compute of large language models (LLMs). Given an input problem, the proposed algorithm first generates N candidate solutions, and then chooses the best one via a multiple-round knockout tournament where each pair of candidates are compared for K times and only the winners move on to the next round. In a minimalistic implementation, both stages can be executed with a black-box LLM alone and nothing else (e.g., no external verifier or reward model), and a total of N times (K + 1) highly parallelizable LLM calls are needed for solving an input problem. Assuming that a generated candidate solution is correct with probability p_{gen} > 0 and a comparison between a pair of correct and incorrect solutions identifies the right winner with probability p_{comp} > 0.5 (i.e., better than a random guess), we prove theoretically that the failure probability of the proposed algorithm decays to zero exponentially with respect to N and K: $P(final output is incorrect) le (1 - p_{gen})^N + lceil log_2 N rceil e^{-2 K (p_{comp} - 0.5)^2}.$ Our empirical results with the challenging MMLU-Pro benchmark validate the technical assumptions, as well as the efficacy of the proposed algorithm and the gains from scaling up its test-time compute.

Many problems in machine learning involve bilevel optimization (BLO), including hyperparameter optimization, meta-learning, and dataset distillation. Bilevel problems consist of two nested sub-problems, called the outer and inner problems, respectively. In practice, often at least one of these sub-problems is overparameterized. In this case, there are many ways to choose among optima that achieve equivalent objective values. Inspired by recent studies of the implicit bias induced by optimization algorithms in single-level optimization, we investigate the implicit bias of gradient-based algorithms for bilevel optimization. We delineate two standard BLO methods -- cold-start and warm-start -- and show that the converged solution or long-run behavior depends to a large degree on these and other algorithmic choices, such as the hypergradient approximation. We also show that the inner solutions obtained by warm-start BLO can encode a surprising amount of information about the outer objective, even when the outer parameters are low-dimensional. We believe that implicit bias deserves as central a role in the study of bilevel optimization as it has attained in the study of single-level neural net optimization.

We consider using deep neural networks to solve time-dependent partial differential equations (PDEs), where multi-scale processing is crucial for modeling complex, time-evolving dynamics. While the U-Net architecture with skip connections is commonly used by prior studies to enable multi-scale processing, our analysis shows that the need for features to evolve across layers results in temporally misaligned features in skip connections, which limits the model's performance. To address this limitation, we propose SineNet, consisting of multiple sequentially connected U-shaped network blocks, referred to as waves. In SineNet, high-resolution features are evolved progressively through multiple stages, thereby reducing the amount of misalignment within each stage. We furthermore analyze the role of skip connections in enabling both parallel and sequential processing of multi-scale information. Our method is rigorously tested on multiple PDE datasets, including the Navier-Stokes equations and shallow water equations, showcasing the advantages of our proposed approach over conventional U-Nets with a comparable parameter budget. We further demonstrate that increasing the number of waves in SineNet while maintaining the same number of parameters leads to a monotonically improved performance. The results highlight the effectiveness of SineNet and the potential of our approach in advancing the state-of-the-art in neural PDE solver design. Our code is available as part of AIRS (https://github.com/divelab/AIRS).

Recent research has generated hope that inference scaling could allow weaker language models to match or exceed the accuracy of stronger models, such as by repeatedly sampling solutions to a coding problem until it passes unit tests. The central thesis of this paper is that there is no free lunch for inference scaling: indefinite accuracy improvement through resampling can only be realized if the "verifier" (in this case, a set of unit tests) is perfect. When the verifier is imperfect, as it almost always is in domains such as reasoning or coding (for example, unit tests have imperfect coverage), there is a nonzero probability of false positives: incorrect solutions that pass the verifier. Resampling cannot decrease this probability, so it imposes an upper bound to the accuracy of resampling-based inference scaling even with an infinite compute budget. We find that there is a very strong correlation between the model's single-sample accuracy (i.e. accuracy without unit tests) and its false positive rate on coding benchmarks HumanEval and MBPP, whose unit tests have limited coverage. Therefore, no amount of inference scaling of weaker models can enable them to match the single-sample accuracy of a sufficiently strong model (Fig. 1a). When we consider that false positives have a negative utility compared to abstaining from producing a solution, it bends the inference scaling curve further downward. Empirically, we find that the optimal number of samples can be less than 10 under realistic assumptions (Fig. 1b). Finally, we show that beyond accuracy, false positives may have other undesirable qualities, such as poor adherence to coding style conventions.

We present Symphony, an E(3)-equivariant autoregressive generative model for 3D molecular geometries that iteratively builds a molecule from molecular fragments. Existing autoregressive models such as G-SchNet and G-SphereNet for molecules utilize rotationally invariant features to respect the 3D symmetries of molecules. In contrast, Symphony uses message-passing with higher-degree E(3)-equivariant features. This allows a novel representation of probability distributions via spherical harmonic signals to efficiently model the 3D geometry of molecules. We show that Symphony is able to accurately generate small molecules from the QM9 dataset, outperforming existing autoregressive models and approaching the performance of diffusion models.

Out-of-distribution (OOD) detection aims to identify test examples that do not belong to the training distribution and are thus unlikely to be predicted reliably. Despite a plethora of existing works, most of them focused only on the scenario where OOD examples come from semantic shift (e.g., unseen categories), ignoring other possible causes (e.g., covariate shift). In this paper, we present a novel, unifying framework to study OOD detection in a broader scope. Instead of detecting OOD examples from a particular cause, we propose to detect examples that a deployed machine learning model (e.g., an image classifier) is unable to predict correctly. That is, whether a test example should be detected and rejected or not is ``model-specific''. We show that this framework unifies the detection of OOD examples caused by semantic shift and covariate shift, and closely addresses the concern of applying a machine learning model to uncontrolled environments. We provide an extensive analysis that involves a variety of models (e.g., different architectures and training strategies), sources of OOD examples, and OOD detection approaches, and reveal several insights into improving and understanding OOD detection in uncontrolled environments.

Offline model-based optimization aims to maximize a black-box objective function with a static dataset of designs and their scores. In this paper, we focus on biological sequence design to maximize some sequence score. A recent approach employs bidirectional learning, combining a forward mapping for exploitation and a backward mapping for constraint, and it relies on the neural tangent kernel (NTK) of an infinitely wide network to build a proxy model. Though effective, the NTK cannot learn features because of its parametrization, and its use prevents the incorporation of powerful pre-trained Language Models (LMs) that can capture the rich biophysical information in millions of biological sequences. We adopt an alternative proxy model, adding a linear head to a pre-trained LM, and propose a linearization scheme. This yields a closed-form loss and also takes into account the biophysical information in the pre-trained LM. In addition, the forward mapping and the backward mapping play different roles and thus deserve different weights during sequence optimization. To achieve this, we train an auxiliary model and leverage its weak supervision signal via a bi-level optimization framework to effectively learn how to balance the two mappings. Further, by extending the framework, we develop the first learning rate adaptation module Adaptive-eta, which is compatible with all gradient-based algorithms for offline model-based optimization. Experimental results on DNA/protein sequence design tasks verify the effectiveness of our algorithm. Our code is available~https://anonymous.4open.science/r/BIB-ICLR2023-Submission/README.md{here.}

Foundation models are redefining how AI systems are built. Practitioners now follow a standard procedure to build their machine learning solutions: from a pre-trained foundation model, they fine-tune the weights on the target task of interest. So, the Internet is swarmed by a handful of foundation models fine-tuned on many diverse tasks: these individual fine-tunings exist in isolation without benefiting from each other. In our opinion, this is a missed opportunity, as these specialized models contain rich and diverse features. In this paper, we thus propose model ratatouille, a new strategy to recycle the multiple fine-tunings of the same foundation model on diverse auxiliary tasks. Specifically, we repurpose these auxiliary weights as initializations for multiple parallel fine-tunings on the target task; then, we average all fine-tuned weights to obtain the final model. This recycling strategy aims at maximizing the diversity in weights by leveraging the diversity in auxiliary tasks. Empirically, it improves the state of the art on the reference DomainBed benchmark for out-of-distribution generalization. Looking forward, this work contributes to the emerging paradigm of updatable machine learning where, akin to open-source software development, the community collaborates to reliably update machine learning models.

In deep learning, models typically reuse the same parameters for all inputs. Mixture of Experts (MoE) defies this and instead selects different parameters for each incoming example. The result is a sparsely-activated model -- with outrageous numbers of parameters -- but a constant computational cost. However, despite several notable successes of MoE, widespread adoption has been hindered by complexity, communication costs and training instability -- we address these with the Switch Transformer. We simplify the MoE routing algorithm and design intuitive improved models with reduced communication and computational costs. Our proposed training techniques help wrangle the instabilities and we show large sparse models may be trained, for the first time, with lower precision (bfloat16) formats. We design models based off T5-Base and T5-Large to obtain up to 7x increases in pre-training speed with the same computational resources. These improvements extend into multilingual settings where we measure gains over the mT5-Base version across all 101 languages. Finally, we advance the current scale of language models by pre-training up to trillion parameter models on the "Colossal Clean Crawled Corpus" and achieve a 4x speedup over the T5-XXL model.

The Maximal Update Parametrization (muP) aims to make the optimal hyperparameters (HPs) of a model independent of its size, allowing them to be swept using a cheap proxy model rather than the full-size target model. We present a new scheme, u-muP, which improves upon muP by combining it with Unit Scaling, a method for designing models that makes them easy to train in low-precision. The two techniques have a natural affinity: muP ensures that the scale of activations is independent of model size, and Unit Scaling ensures that activations, weights and gradients begin training with a scale of one. This synthesis opens the door to a simpler scheme, whose default values are near-optimal. This in turn facilitates a more efficient sweeping strategy, with u-muP models reaching a lower loss than comparable muP models and working out-of-the-box in FP8.

The numerical solution of partial differential equations (PDEs) is difficult, having led to a century of research so far. Recently, there have been pushes to build neural--numerical hybrid solvers, which piggy-backs the modern trend towards fully end-to-end learned systems. Most works so far can only generalize over a subset of properties to which a generic solver would be faced, including: resolution, topology, geometry, boundary conditions, domain discretization regularity, dimensionality, etc. In this work, we build a solver, satisfying these properties, where all the components are based on neural message passing, replacing all heuristically designed components in the computation graph with backprop-optimized neural function approximators. We show that neural message passing solvers representationally contain some classical methods, such as finite differences, finite volumes, and WENO schemes. In order to encourage stability in training autoregressive models, we put forward a method that is based on the principle of zero-stability, posing stability as a domain adaptation problem. We validate our method on various fluid-like flow problems, demonstrating fast, stable, and accurate performance across different domain topologies, equation parameters, discretizations, etc., in 1D and 2D.

Spectral analysis provides one of the most effective paradigms for information-preserving dimensionality reduction, as simple descriptions of naturally occurring signals are often obtained via few terms of periodic basis functions. In this work, we study deep neural networks designed to harness the structure in frequency domain for efficient learning of long-range correlations in space or time: frequency-domain models (FDMs). Existing FDMs are based on complex-valued transforms i.e. Fourier Transforms (FT), and layers that perform computation on the spectrum and input data separately. This design introduces considerable computational overhead: for each layer, a forward and inverse FT. Instead, this work introduces a blueprint for frequency domain learning through a single transform: transform once (T1). To enable efficient, direct learning in the frequency domain we derive a variance-preserving weight initialization scheme and investigate methods for frequency selection in reduced-order FDMs. Our results noticeably streamline the design process of FDMs, pruning redundant transforms, and leading to speedups of 3x to 10x that increase with data resolution and model size. We perform extensive experiments on learning the solution operator of spatio-temporal dynamics, including incompressible Navier-Stokes, turbulent flows around airfoils and high-resolution video of smoke. T1 models improve on the test performance of FDMs while requiring significantly less computation (5 hours instead of 32 for our large-scale experiment), with over 20% reduction in average predictive error across tasks.

Large deep learning models have achieved remarkable success in many scenarios. However, training large models is usually challenging, e.g., due to the high computational cost, the unstable and painfully slow optimization procedure, and the vulnerability to overfitting. To alleviate these problems, this work studies a divide-and-conquer strategy, i.e., dividing a large model into smaller modules, training them independently, and reassembling the trained modules to obtain the target model. This approach is promising since it avoids directly training large models from scratch. Nevertheless, implementing this idea is non-trivial, as it is difficult to ensure the compatibility of the independently trained modules. In this paper, we present an elegant solution to address this issue, i.e., we introduce a global, shared meta model to implicitly link all the modules together. This enables us to train highly compatible modules that collaborate effectively when they are assembled together. We further propose a module incubation mechanism that enables the meta model to be designed as an extremely shallow network. As a result, the additional overhead introduced by the meta model is minimalized. Though conceptually simple, our method significantly outperforms end-to-end (E2E) training in terms of both final accuracy and training efficiency. For example, on top of ViT-Huge, it improves the accuracy by 2.7% compared to the E2E baseline on ImageNet-1K, while saving the training cost by 43% in the meantime. Code is available at https://github.com/LeapLabTHU/Model-Assembling.

Diffusion models have emerged as a promising alternative to autoregressive models in modeling discrete categorical data. Yet diffusion models that directly work on discrete data space do not fully exploit the power of iterative refinement, as the signals are lost during the transition between discrete states. Existing continuous diffusion models for discrete data have limited performance compared to discrete approaches, and the unclear link between them restricts the development of diffusion models for discrete data. In this work, we propose a continuous diffusion model for language modeling that incorporates the geometry of the underlying categorical distribution. We establish a connection between the discrete diffusion and continuous flow on the statistical manifold, and building on the analogy, we introduce a simple design for the diffusion process that generalizes previous discrete diffusion models. We further propose a simulation-free training framework based on radial symmetry and a simple technique to address the high dimensionality of the manifold. Comprehensive experiments on language modeling benchmarks and other modalities show that our method outperforms existing discrete diffusion models and approaches the performance of autoregressive models. Codes available at https://github.com/harryjo97/RDLM{https://github.com/harryjo97/RDLM}.

Recent successful generative models are trained by fitting a neural network to an a-priori defined tractable probability density path taking noise to training examples. In this paper we investigate the space of Gaussian probability paths, which includes diffusion paths as an instance, and look for an optimal member in some useful sense. In particular, minimizing the Kinetic Energy (KE) of a path is known to make particles' trajectories simple, hence easier to sample, and empirically improve performance in terms of likelihood of unseen data and sample generation quality. We investigate Kinetic Optimal (KO) Gaussian paths and offer the following observations: (i) We show the KE takes a simplified form on the space of Gaussian paths, where the data is incorporated only through a single, one dimensional scalar function, called the data separation function. (ii) We characterize the KO solutions with a one dimensional ODE. (iii) We approximate data-dependent KO paths by approximating the data separation function and minimizing the KE. (iv) We prove that the data separation function converges to 1 in the general case of arbitrary normalized dataset consisting of n samples in d dimension as n/drightarrow 0. A consequence of this result is that the Conditional Optimal Transport (Cond-OT) path becomes kinetic optimal as n/drightarrow 0. We further support this theory with empirical experiments on ImageNet.

Blocking events are an important cause of extreme weather, especially long-lasting blocking events that trap weather systems in place. The duration of blocking events is, however, underestimated in climate models. Explainable Artificial Intelligence are a class of data analysis methods that can help identify physical causes of prolonged blocking events and diagnose model deficiencies. We demonstrate this approach on an idealized quasigeostrophic model developed by Marshall and Molteni (1993). We train a convolutional neural network (CNN), and subsequently, build a sparse predictive model for the persistence of Atlantic blocking, conditioned on an initial high-pressure anomaly. Shapley Additive ExPlanation (SHAP) analysis reveals that high-pressure anomalies in the American Southeast and North Atlantic, separated by a trough over Atlantic Canada, contribute significantly to prediction of sustained blocking events in the Atlantic region. This agrees with previous work that identified precursors in the same regions via wave train analysis. When we apply the same CNN to blockings in the ERA5 atmospheric reanalysis, there is insufficient data to accurately predict persistent blocks. We partially overcome this limitation by pre-training the CNN on the plentiful data of the Marshall-Molteni model, and then using Transfer Learning to achieve better predictions than direct training. SHAP analysis before and after transfer learning allows a comparison between the predictive features in the reanalysis and the quasigeostrophic model, quantifying dynamical biases in the idealized model. This work demonstrates the potential for machine learning methods to extract meaningful precursors of extreme weather events and achieve better prediction using limited observational data.

Recent work has highlighted the complex influence training hyperparameters, e.g., the number of training epochs, can have on the prunability of machine learning models. Perhaps surprisingly, a systematic approach to predict precisely how adjusting a specific hyperparameter will affect prunability remains elusive. To address this gap, we introduce a phenomenological model grounded in the statistical mechanics of learning. Our approach uses temperature-like and load-like parameters to model the impact of neural network (NN) training hyperparameters on pruning performance. A key empirical result we identify is a sharp transition phenomenon: depending on the value of a load-like parameter in the pruned model, increasing the value of a temperature-like parameter in the pre-pruned model may either enhance or impair subsequent pruning performance. Based on this transition, we build a three-regime model by taxonomizing the global structure of the pruned NN loss landscape. Our model reveals that the dichotomous effect of high temperature is associated with transitions between distinct types of global structures in the post-pruned model. Based on our results, we present three case-studies: 1) determining whether to increase or decrease a hyperparameter for improved pruning; 2) selecting the best model to prune from a family of models; and 3) tuning the hyperparameter of the Sharpness Aware Minimization method for better pruning performance.

Applications of machine learning techniques for materials modeling typically involve functions known to be equivariant or invariant to specific symmetries. While graph neural networks (GNNs) have proven successful in such tasks, they enforce symmetries via the model architecture, which often reduces their expressivity, scalability and comprehensibility. In this paper, we introduce (1) a flexible framework relying on stochastic frame-averaging (SFA) to make any model E(3)-equivariant or invariant through data transformations. (2) FAENet: a simple, fast and expressive GNN, optimized for SFA, that processes geometric information without any symmetrypreserving design constraints. We prove the validity of our method theoretically and empirically demonstrate its superior accuracy and computational scalability in materials modeling on the OC20 dataset (S2EF, IS2RE) as well as common molecular modeling tasks (QM9, QM7-X). A package implementation is available at https://faenet.readthedocs.io.

The emergence of large-scale multi-modal generative models has drastically advanced artificial intelligence, introducing unprecedented levels of performance and functionality. However, optimizing these models remains challenging due to historically isolated paths of model-centric and data-centric developments, leading to suboptimal outcomes and inefficient resource utilization. In response, we present a novel sandbox suite tailored for integrated data-model co-development. This sandbox provides a comprehensive experimental platform, enabling rapid iteration and insight-driven refinement of both data and models. Our proposed "Probe-Analyze-Refine" workflow, validated through applications on state-of-the-art LLaVA-like and DiT based models, yields significant performance boosts, such as topping the VBench leaderboard. We also uncover fruitful insights gleaned from exhaustive benchmarks, shedding light on the critical interplay between data quality, diversity, and model behavior. With the hope of fostering deeper understanding and future progress in multi-modal data and generative modeling, our codes, datasets, and models are maintained and accessible at https://github.com/modelscope/data-juicer/blob/main/docs/Sandbox.md.

Weather forecasting traditionally relies on numerical weather prediction (NWP) systems that integrates global observational systems, data assimilation (DA), and forecasting models. Despite steady improvements in forecast accuracy over recent decades, further advances are increasingly constrained by high computational costs, the underutilization of vast observational datasets, and the challenges of obtaining finer resolution. These limitations, alongside the uneven distribution of observational networks, result in global disparities in forecast accuracy, leaving some regions vulnerable to extreme weather. Recent advances in machine learning present a promising alternative, providing more efficient and accurate forecasts using the same initial conditions as NWP. However, current machine learning models still depend on the initial conditions generated by NWP systems, which require extensive computational resources and expertise. Here we introduce FuXi Weather, a machine learning weather forecasting system that assimilates data from multiple satellites. Operating on a 6-hourly DA and forecast cycle, FuXi Weather generates reliable and accurate 10-day global weather forecasts at a spatial resolution of 0.25^circ. FuXi Weather is the first system to achieve all-grid, all-surface, all-channel, and all-sky DA and forecasting, extending skillful forecast lead times beyond those of the European Centre for Medium-range Weather Forecasts (ECMWF) high-resolution forecasts (HRES) while using significantly fewer observations. FuXi Weather consistently outperforms ECMWF HRES in observation-sparse regions, such as central Africa, demonstrating its potential to improve forecasts where observational infrastructure is limited.

Foundation Models (FMs) serve as a general class for the development of artificial intelligence systems, offering broad potential for generalization across a spectrum of downstream tasks. Despite extensive research into self-supervised learning as the cornerstone of FMs, several outstanding issues persist in Graph Foundation Models that rely on graph self-supervised learning, namely: 1) Homogenization. The extent of generalization capability on downstream tasks remains unclear. 2) Scalability. It is unknown how effectively these models can scale to large datasets. 3) Efficiency. The training time and memory usage of these models require evaluation. 4) Training Stop Criteria. Determining the optimal stopping strategy for pre-training across multiple tasks to maximize performance on downstream tasks. To address these questions, we have constructed a rigorous benchmark that thoroughly analyzes and studies the generalization and scalability of self-supervised Graph Neural Network (GNN) models. Regarding generalization, we have implemented and compared the performance of various self-supervised GNN models, trained to generate node representations, across tasks such as node classification, link prediction, and node clustering. For scalability, we have compared the performance of various models after training using full-batch and mini-batch strategies. Additionally, we have assessed the training efficiency of these models by conducting experiments to test their GPU memory usage and throughput. Through these experiments, we aim to provide insights to motivate future research. The code for this benchmark is publicly available at https://github.com/NYUSHCS/GraphFM.

We study the matrix models pi:C(S_N^+)to M_N(C(X)) which are flat, in the sense that the standard generators of C(S_N^+) are mapped to rank 1 projections. Our first result is a generalization of the Pauli matrix construction at N=4, using finite groups and 2-cocycles. Our second result is the construction of a universal representation of C(S_N^+), inspired from the Sinkhorn algorithm, that we conjecture to be inner faithful.

We introduce marginalization models (MaMs), a new family of generative models for high-dimensional discrete data. They offer scalable and flexible generative modeling with tractable likelihoods by explicitly modeling all induced marginal distributions. Marginalization models enable fast evaluation of arbitrary marginal probabilities with a single forward pass of the neural network, which overcomes a major limitation of methods with exact marginal inference, such as autoregressive models (ARMs). We propose scalable methods for learning the marginals, grounded in the concept of "marginalization self-consistency". Unlike previous methods, MaMs support scalable training of any-order generative models for high-dimensional problems under the setting of energy-based training, where the goal is to match the learned distribution to a given desired probability (specified by an unnormalized (log) probability function such as energy function or reward function). We demonstrate the effectiveness of the proposed model on a variety of discrete data distributions, including binary images, language, physical systems, and molecules, for maximum likelihood and energy-based training settings. MaMs achieve orders of magnitude speedup in evaluating the marginal probabilities on both settings. For energy-based training tasks, MaMs enable any-order generative modeling of high-dimensional problems beyond the capability of previous methods. Code is at https://github.com/PrincetonLIPS/MaM.

We introduce the Fixed Point Diffusion Model (FPDM), a novel approach to image generation that integrates the concept of fixed point solving into the framework of diffusion-based generative modeling. Our approach embeds an implicit fixed point solving layer into the denoising network of a diffusion model, transforming the diffusion process into a sequence of closely-related fixed point problems. Combined with a new stochastic training method, this approach significantly reduces model size, reduces memory usage, and accelerates training. Moreover, it enables the development of two new techniques to improve sampling efficiency: reallocating computation across timesteps and reusing fixed point solutions between timesteps. We conduct extensive experiments with state-of-the-art models on ImageNet, FFHQ, CelebA-HQ, and LSUN-Church, demonstrating substantial improvements in performance and efficiency. Compared to the state-of-the-art DiT model, FPDM contains 87% fewer parameters, consumes 60% less memory during training, and improves image generation quality in situations where sampling computation or time is limited. Our code and pretrained models are available at https://lukemelas.github.io/fixed-point-diffusion-models.

Deep Boltzmann machines (DBMs), one of the first ``deep'' learning methods ever studied, are multi-layered probabilistic models governed by a pairwise energy function that describes the likelihood of all variables/nodes in the network. In practice, DBMs are often constrained, i.e., via the restricted Boltzmann machine (RBM) architecture (which does not permit intra-layer connections), in order to allow for more efficient inference. In this work, we revisit the generic DBM approach, and ask the question: are there other possible restrictions to their design that would enable efficient (approximate) inference? In particular, we develop a new class of restricted model, the monotone DBM, which allows for arbitrary self-connection in each layer, but restricts the weights in a manner that guarantees the existence and global uniqueness of a mean-field fixed point. To do this, we leverage tools from the recently-proposed monotone Deep Equilibrium model and show that a particular choice of activation results in a fixed-point iteration that gives a variational mean-field solution. While this approach is still largely conceptual, it is the first architecture that allows for efficient approximate inference in fully-general weight structures for DBMs. We apply this approach to simple deep convolutional Boltzmann architectures and demonstrate that it allows for tasks such as the joint completion and classification of images, within a single deep probabilistic setting, while avoiding the pitfalls of mean-field inference in traditional RBMs.

Given a set of K probability densities, we consider the multimarginal generative modeling problem of learning a joint distribution that recovers these densities as marginals. The structure of this joint distribution should identify multi-way correspondences among the prescribed marginals. We formalize an approach to this task within a generalization of the stochastic interpolant framework, leading to efficient learning algorithms built upon dynamical transport of measure. Our generative models are defined by velocity and score fields that can be characterized as the minimizers of simple quadratic objectives, and they are defined on a simplex that generalizes the time variable in the usual dynamical transport framework. The resulting transport on the simplex is influenced by all marginals, and we show that multi-way correspondences can be extracted. The identification of such correspondences has applications to style transfer, algorithmic fairness, and data decorruption. In addition, the multimarginal perspective enables an efficient algorithm for reducing the dynamical transport cost in the ordinary two-marginal setting. We demonstrate these capacities with several numerical examples.

Neural networks can be significantly compressed by pruning, yielding sparse models with reduced storage and computational demands while preserving predictive performance. Model soups (Wortsman et al., 2022) enhance generalization and out-of-distribution (OOD) performance by averaging the parameters of multiple models into a single one, without increasing inference time. However, achieving both sparsity and parameter averaging is challenging as averaging arbitrary sparse models reduces the overall sparsity due to differing sparse connectivities. This work addresses these challenges by demonstrating that exploring a single retraining phase of Iterative Magnitude Pruning (IMP) with varied hyperparameter configurations such as batch ordering or weight decay yields models suitable for averaging, sharing identical sparse connectivity by design. Averaging these models significantly enhances generalization and OOD performance over their individual counterparts. Building on this, we introduce Sparse Model Soups (SMS), a novel method for merging sparse models by initiating each prune-retrain cycle with the averaged model from the previous phase. SMS preserves sparsity, exploits sparse network benefits, is modular and fully parallelizable, and substantially improves IMP's performance. We further demonstrate that SMS can be adapted to enhance state-of-the-art pruning-during-training approaches.

We study the use of amortized optimization to predict optimal transport (OT) maps from the input measures, which we call Meta OT. This helps repeatedly solve similar OT problems between different measures by leveraging the knowledge and information present from past problems to rapidly predict and solve new problems. Otherwise, standard methods ignore the knowledge of the past solutions and suboptimally re-solve each problem from scratch. We instantiate Meta OT models in discrete and continuous settings between grayscale images, spherical data, classification labels, and color palettes and use them to improve the computational time of standard OT solvers. Our source code is available at http://github.com/facebookresearch/meta-ot

Implicit models separate the definition of a layer from the description of its solution process. While implicit layers allow features such as depth to adapt to new scenarios and inputs automatically, this adaptivity makes its computational expense challenging to predict. In this manuscript, we increase the "implicitness" of the DEQ by redefining the method in terms of an infinite time neural ODE, which paradoxically decreases the training cost over a standard neural ODE by 2-4x. Additionally, we address the question: is there a way to simultaneously achieve the robustness of implicit layers while allowing the reduced computational expense of an explicit layer? To solve this, we develop Skip and Skip Reg. DEQ, an implicit-explicit (IMEX) layer that simultaneously trains an explicit prediction followed by an implicit correction. We show that training this explicit predictor is free and even decreases the training time by 1.11-3.19x. Together, this manuscript shows how bridging the dichotomy of implicit and explicit deep learning can combine the advantages of both techniques.

The objective of this study is to evaluate the potential for History Matching (HM) to tune a climate system with multi-scale dynamics. By considering a toy climate model, namely, the two-scale Lorenz96 model and producing experiments in perfect-model setting, we explore in detail how several built-in choices need to be carefully tested. We also demonstrate the importance of introducing physical expertise in the range of parameters, a priori to running HM. Finally we revisit a classical procedure in climate model tuning, that consists of tuning the slow and fast components separately. By doing so in the Lorenz96 model, we illustrate the non-uniqueness of plausible parameters and highlight the specificity of metrics emerging from the coupling. This paper contributes also to bridging the communities of uncertainty quantification, machine learning and climate modeling, by making connections between the terms used by each community for the same concept and presenting promising collaboration avenues that would benefit climate modeling research.

Compartmentalization effectively prevents initial corruption from turning into a successful attack. This paper presents O2C, a pioneering system designed to enforce OS kernel compartmentalization on the fly. It not only provides immediate remediation for sudden threats but also maintains consistent system availability through the enforcement process. O2C is empowered by the newest advancements of the eBPF ecosystem which allows to instrument eBPF programs that perform enforcement actions into the kernel at runtime. O2C takes the lead in embedding a machine learning model into eBPF programs, addressing unique challenges in on-the-fly compartmentalization. Our comprehensive evaluation shows that O2C effectively confines damage within the compartment. Further, we validate that decision tree is optimally suited for O2C owing to its advantages in processing tabular data, its explainable nature, and its compliance with the eBPF ecosystem. Last but not least, O2C is lightweight, showing negligible overhead and excellent sacalability system-wide.

Diffusion models are generative models that have recently demonstrated impressive performances in terms of sampling quality and density estimation in high dimensions. They rely on a forward continuous diffusion process and a backward continuous denoising process, which can be described by a time-dependent vector field and is used as a generative model. In the original formulation of the diffusion model, this vector field is assumed to be the score function (i.e. it is the gradient of the log-probability at a given time in the diffusion process). Curiously, on the practical side, most studies on diffusion models implement this vector field as a neural network function and do not constrain it be the gradient of some energy function (that is, most studies do not constrain the vector field to be conservative). Even though some studies investigated empirically whether such a constraint will lead to a performance gain, they lead to contradicting results and failed to provide analytical results. Here, we provide three analytical results regarding the extent of the modeling freedom of this vector field. {Firstly, we propose a novel decomposition of vector fields into a conservative component and an orthogonal component which satisfies a given (gauge) freedom. Secondly, from this orthogonal decomposition, we show that exact density estimation and exact sampling is achieved when the conservative component is exactly equals to the true score and therefore conservativity is neither necessary nor sufficient to obtain exact density estimation and exact sampling. Finally, we show that when it comes to inferring local information of the data manifold, constraining the vector field to be conservative is desirable.

One method for obtaining generalizable solutions to machine learning tasks when presented with diverse training environments is to find invariant representations of the data. These are representations of the covariates such that the best model on top of the representation is invariant across training environments. In the context of linear Structural Equation Models (SEMs), invariant representations might allow us to learn models with out-of-distribution guarantees, i.e., models that are robust to interventions in the SEM. To address the invariant representation problem in a {\em finite sample} setting, we consider the notion of epsilon-approximate invariance. We study the following question: If a representation is approximately invariant with respect to a given number of training interventions, will it continue to be approximately invariant on a larger collection of unseen SEMs? This larger collection of SEMs is generated through a parameterized family of interventions. Inspired by PAC learning, we obtain finite-sample out-of-distribution generalization guarantees for approximate invariance that holds probabilistically over a family of linear SEMs without faithfulness assumptions. Our results show bounds that do not scale in ambient dimension when intervention sites are restricted to lie in a constant size subset of in-degree bounded nodes. We also show how to extend our results to a linear indirect observation model that incorporates latent variables.

Diffusion models are a family of generative models that yield record-breaking performance in tasks such as image synthesis, video generation, and molecule design. Despite their capabilities, their efficiency, especially in the reverse denoising process, remains a challenge due to slow convergence rates and high computational costs. In this work, we introduce an approach that leverages continuous dynamical systems to design a novel denoising network for diffusion models that is more parameter-efficient, exhibits faster convergence, and demonstrates increased noise robustness. Experimenting with denoising probabilistic diffusion models, our framework operates with approximately a quarter of the parameters and 30% of the Floating Point Operations (FLOPs) compared to standard U-Nets in Denoising Diffusion Probabilistic Models (DDPMs). Furthermore, our model is up to 70% faster in inference than the baseline models when measured in equal conditions while converging to better quality solutions.

This work explores the in-context learning capabilities of State Space Models (SSMs) and presents, to the best of our knowledge, the first theoretical explanation of a possible underlying mechanism. We introduce a novel weight construction for SSMs, enabling them to predict the next state of any dynamical system after observing previous states without parameter fine-tuning. This is accomplished by extending the HiPPO framework to demonstrate that continuous SSMs can approximate the derivative of any input signal. Specifically, we find an explicit weight construction for continuous SSMs and provide an asymptotic error bound on the derivative approximation. The discretization of this continuous SSM subsequently yields a discrete SSM that predicts the next state. Finally, we demonstrate the effectiveness of our parameterization empirically. This work should be an initial step toward understanding how sequence models based on SSMs learn in context.

Detecting out-of-distribution (OOD) data is a critical challenge in machine learning due to model overconfidence, often without awareness of their epistemological limits. We hypothesize that ``neural collapse'', a phenomenon affecting in-distribution data for models trained beyond loss convergence, also influences OOD data. To benefit from this interplay, we introduce NECO, a novel post-hoc method for OOD detection, which leverages the geometric properties of ``neural collapse'' and of principal component spaces to identify OOD data. Our extensive experiments demonstrate that NECO achieves state-of-the-art results on both small and large-scale OOD detection tasks while exhibiting strong generalization capabilities across different network architectures. Furthermore, we provide a theoretical explanation for the effectiveness of our method in OOD detection. Code is available at https://gitlab.com/drti/neco

Energy-based models (EBMs) are known in the Machine Learning community for decades. Since the seminal works devoted to EBMs dating back to the noughties, there have been a lot of efficient methods which solve the generative modelling problem by means of energy potentials (unnormalized likelihood functions). In contrast, the realm of Optimal Transport (OT) and, in particular, neural OT solvers is much less explored and limited by few recent works (excluding WGAN-based approaches which utilize OT as a loss function and do not model OT maps themselves). In our work, we bridge the gap between EBMs and Entropy-regularized OT. We present a novel methodology which allows utilizing the recent developments and technical improvements of the former in order to enrich the latter. From the theoretical perspective, we prove generalization bounds for our technique. In practice, we validate its applicability in toy 2D and image domains. To showcase the scalability, we empower our method with a pre-trained StyleGAN and apply it to high-res AFHQ 512times 512 unpaired I2I translation. For simplicity, we choose simple short- and long-run EBMs as a backbone of our Energy-guided Entropic OT approach, leaving the application of more sophisticated EBMs for future research. Our code is available at: https://github.com/PetrMokrov/Energy-guided-Entropic-OT

Reverse derivative categories (RDCs) have recently been shown to be a suitable semantic framework for studying machine learning algorithms. Whereas emphasis has been put on training methodologies, less attention has been devoted to particular model classes: the concrete categories whose morphisms represent machine learning models. In this paper we study presentations by generators and equations of classes of RDCs. In particular, we propose polynomial circuits as a suitable machine learning model. We give an axiomatisation for these circuits and prove a functional completeness result. Finally, we discuss the use of polynomial circuits over specific semirings to perform machine learning with discrete values.

Diffusion models are emerging expressive generative models, in which a large number of time steps (inference steps) are required for a single image generation. To accelerate such tedious process, reducing steps uniformly is considered as an undisputed principle of diffusion models. We consider that such a uniform assumption is not the optimal solution in practice; i.e., we can find different optimal time steps for different models. Therefore, we propose to search the optimal time steps sequence and compressed model architecture in a unified framework to achieve effective image generation for diffusion models without any further training. Specifically, we first design a unified search space that consists of all possible time steps and various architectures. Then, a two stage evolutionary algorithm is introduced to find the optimal solution in the designed search space. To further accelerate the search process, we employ FID score between generated and real samples to estimate the performance of the sampled examples. As a result, the proposed method is (i).training-free, obtaining the optimal time steps and model architecture without any training process; (ii). orthogonal to most advanced diffusion samplers and can be integrated to gain better sample quality. (iii). generalized, where the searched time steps and architectures can be directly applied on different diffusion models with the same guidance scale. Experimental results show that our method achieves excellent performance by using only a few time steps, e.g. 17.86 FID score on ImageNet 64 times 64 with only four steps, compared to 138.66 with DDIM. The code is available at https://github.com/lilijiangg/AutoDiffusion.

Linear Sequence Modeling (LSM) like linear attention, state space models and linear RNNs, and Mixture-of-Experts (MoE) have recently emerged as significant architectural improvements. In this paper, we introduce Linear-MoE, a production-level system for modeling and training large-scale models that integrate LSM with MoE. Linear-MoE leverages the advantages of both LSM modules for linear-complexity sequence modeling and MoE layers for sparsely activation, aiming to offer high performance with efficient training. The Linear-MoE system comprises: 1) Modeling subsystem, which provides a unified framework supporting all instances of LSM. and 2) Training subsystem, which facilitates efficient training by incorporating various advanced parallelism technologies, particularly Sequence Parallelism designed for Linear-MoE models. Additionally, we explore hybrid models that combine Linear-MoE layers with standard Transformer-MoE layers with its Sequence Parallelism to further enhance model flexibility and performance. Evaluations on two model series, A0.3B-2B and A1B-7B, demonstrate Linear-MoE achieves efficiency gains while maintaining competitive performance on various benchmarks, showcasing its potential as a next-generation foundational model architecture. Code: https://github.com/OpenSparseLLMs/Linear-MoE.

Standard diffusion models involve an image transform -- adding Gaussian noise -- and an image restoration operator that inverts this degradation. We observe that the generative behavior of diffusion models is not strongly dependent on the choice of image degradation, and in fact an entire family of generative models can be constructed by varying this choice. Even when using completely deterministic degradations (e.g., blur, masking, and more), the training and test-time update rules that underlie diffusion models can be easily generalized to create generative models. The success of these fully deterministic models calls into question the community's understanding of diffusion models, which relies on noise in either gradient Langevin dynamics or variational inference, and paves the way for generalized diffusion models that invert arbitrary processes. Our code is available at https://github.com/arpitbansal297/Cold-Diffusion-Models

Despite the rapid development of large language models (LLMs), a fundamental challenge persists: the lack of high-quality optimization modeling datasets hampers LLMs' robust modeling of practical optimization problems from natural language descriptions (NL). This data scarcity also contributes to the generalization difficulties experienced by learning-based methods. To address these challenges, we propose a scalable framework for synthesizing a high-quality dataset, named OptMATH. Starting from curated seed data with mathematical formulations (MF), this framework automatically generates problem data (PD) with controllable complexity. Then, a back-translation step is employed to obtain NL. To verify the correspondence between the NL and the PD, a forward modeling step followed by rejection sampling is used. The accepted pairs constitute the training part of OptMATH. Then a collection of rejected pairs is identified and further filtered. This collection serves as a new benchmark for optimization modeling, containing difficult instances whose lengths are much longer than these of NL4OPT and MAMO. Through extensive experiments, we demonstrate that models of various sizes (0.5B-32B parameters) trained on OptMATH achieve superior results on multiple modeling benchmarks, thereby validating the effectiveness and scalability of our approach. Our dataset is publicly available at https://github.com/AuroraLHL/OptMATH.

Over the past few years, due to the rapid development of machine learning (ML) models for weather forecasting, state-of-the-art ML models have shown superior performance compared to the European Centre for Medium-Range Weather Forecasts (ECMWF)'s high-resolution forecast (HRES) in 10-day forecasts at a spatial resolution of 0.25 degree. However, the challenge remains to perform comparably to the ECMWF ensemble mean (EM) in 15-day forecasts. Previous studies have demonstrated the importance of mitigating the accumulation of forecast errors for effective long-term forecasts. Despite numerous efforts to reduce accumulation errors, including autoregressive multi-time step loss, using a single model is found to be insufficient to achieve optimal performance in both short and long lead times. Therefore, we present FuXi, a cascaded ML weather forecasting system that provides 15-day global forecasts with a temporal resolution of 6 hours and a spatial resolution of 0.25 degree. FuXi is developed using 39 years of the ECMWF ERA5 reanalysis dataset. The performance evaluation, based on latitude-weighted root mean square error (RMSE) and anomaly correlation coefficient (ACC), demonstrates that FuXi has comparable forecast performance to ECMWF EM in 15-day forecasts, making FuXi the first ML-based weather forecasting system to accomplish this achievement.

LLMs are computationally expensive to pre-train due to their large scale. Model growth emerges as a promising approach by leveraging smaller models to accelerate the training of larger ones. However, the viability of these model growth methods in efficient LLM pre-training remains underexplored. This work identifies three critical textit{O}bstacles: (O1) lack of comprehensive evaluation, (O2) untested viability for scaling, and (O3) lack of empirical guidelines. To tackle O1, we summarize existing approaches into four atomic growth operators and systematically evaluate them in a standardized LLM pre-training setting. Our findings reveal that a depthwise stacking operator, called G_{stack}, exhibits remarkable acceleration in training, leading to decreased loss and improved overall performance on eight standard NLP benchmarks compared to strong baselines. Motivated by these promising results, we conduct extensive experiments to delve deeper into G_{stack} to address O2 and O3. For O2 (untested scalability), our study shows that G_{stack} is scalable and consistently performs well, with experiments up to 7B LLMs after growth and pre-training LLMs with 750B tokens. For example, compared to a conventionally trained 7B model using 300B tokens, our G_{stack} model converges to the same loss with 194B tokens, resulting in a 54.6\% speedup. We further address O3 (lack of empirical guidelines) by formalizing guidelines to determine growth timing and growth factor for G_{stack}, making it practical in general LLM pre-training. We also provide in-depth discussions and comprehensive ablation studies of G_{stack}. Our code and pre-trained model are available at https://llm-stacking.github.io/{https://llm-stacking.github.io/}.

The high cost of full-parameter fine-tuning (FFT) of Large Language Models (LLMs) has led to a series of parameter-efficient fine-tuning (PEFT) methods. However, it remains unclear which methods provide the best cost-performance trade-off at different model scales. We introduce Astraios, a suite of 28 instruction-tuned OctoCoder models using 7 tuning methods and 4 model sizes up to 16 billion parameters. Through investigations across 5 tasks and 8 different datasets encompassing both code comprehension and code generation tasks, we find that FFT generally leads to the best downstream performance across all scales, and PEFT methods differ significantly in their efficacy based on the model scale. LoRA usually offers the most favorable trade-off between cost and performance. Further investigation into the effects of these methods on both model robustness and code security reveals that larger models tend to demonstrate reduced robustness and less security. At last, we explore the relationships among updated parameters, cross-entropy loss, and task performance. We find that the tuning effectiveness observed in small models generalizes well to larger models, and the validation loss in instruction tuning can be a reliable indicator of overall downstream performance.

Air quality prediction and modelling plays a pivotal role in public health and environment management, for individuals and authorities to make informed decisions. Although traditional data-driven models have shown promise in this domain, their long-term prediction accuracy can be limited, especially in scenarios with sparse or incomplete data and they often rely on black-box deep learning structures that lack solid physical foundation leading to reduced transparency and interpretability in predictions. To address these limitations, this paper presents a novel approach named Physics guided Neural Network for Air Quality Prediction (AirPhyNet). Specifically, we leverage two well-established physics principles of air particle movement (diffusion and advection) by representing them as differential equation networks. Then, we utilize a graph structure to integrate physics knowledge into a neural network architecture and exploit latent representations to capture spatio-temporal relationships within the air quality data. Experiments on two real-world benchmark datasets demonstrate that AirPhyNet outperforms state-of-the-art models for different testing scenarios including different lead time (24h, 48h, 72h), sparse data and sudden change prediction, achieving reduction in prediction errors up to 10%. Moreover, a case study further validates that our model captures underlying physical processes of particle movement and generates accurate predictions with real physical meaning.

There often is a dilemma between ease of optimization and robust out-of-distribution (OoD) generalization. For instance, many OoD methods rely on penalty terms whose optimization is challenging. They are either too strong to optimize reliably or too weak to achieve their goals. We propose to initialize the networks with a rich representation containing a palette of potentially useful features, ready to be used by even simple models. On the one hand, a rich representation provides a good initialization for the optimizer. On the other hand, it also provides an inductive bias that helps OoD generalization. Such a representation is constructed with the Rich Feature Construction (RFC) algorithm, also called the Bonsai algorithm, which consists of a succession of training episodes. During discovery episodes, we craft a multi-objective optimization criterion and its associated datasets in a manner that prevents the network from using the features constructed in the previous iterations. During synthesis episodes, we use knowledge distillation to force the network to simultaneously represent all the previously discovered features. Initializing the networks with Bonsai representations consistently helps six OoD methods achieve top performance on ColoredMNIST benchmark. The same technique substantially outperforms comparable results on the Wilds Camelyon17 task, eliminates the high result variance that plagues other methods, and makes hyperparameter tuning and model selection more reliable.

In this paper, we propose a vocoder based on a pair of forward and reverse-time linear stochastic differential equations (SDE). The solutions of this SDE pair are two stochastic processes, one of which turns the distribution of wave, that we want to generate, into a simple and tractable distribution. The other is the generation procedure that turns this tractable simple signal into the target wave. The model is called It\^oWave. It\^oWave use the Wiener process as a driver to gradually subtract the excess signal from the noise signal to generate realistic corresponding meaningful audio respectively, under the conditional inputs of original mel spectrogram. The results of the experiment show that the mean opinion scores (MOS) of It\^oWave can exceed the current state-of-the-art (SOTA) methods, and reached 4.35pm0.115. The generated audio samples are available online.

From crop mapping to flood detection, machine learning in remote sensing has a wide range of societally beneficial applications. The commonalities between remote sensing data in these applications present an opportunity for pretrained machine learning models tailored to remote sensing to reduce the labeled data and effort required to solve individual tasks. However, such models must be: (i) flexible enough to ingest input data of varying sensor modalities and shapes (i.e., of varying spatial and temporal dimensions), and (ii) able to model Earth surface phenomena of varying scales and types. To solve this gap, we present Galileo, a family of pretrained remote sensing models designed to flexibly process multimodal remote sensing data. We also introduce a novel and highly effective self-supervised learning approach to learn both large- and small-scale features, a challenge not addressed by previous models. Our Galileo models obtain state-of-the-art results across diverse remote sensing tasks.

AI for partial differential equations (PDEs) has garnered significant attention, particularly with the emergence of Physics-informed neural networks (PINNs). The recent advent of Kolmogorov-Arnold Network (KAN) indicates that there is potential to revisit and enhance the previously MLP-based PINNs. Compared to MLPs, KANs offer interpretability and require fewer parameters. PDEs can be described in various forms, such as strong form, energy form, and inverse form. While mathematically equivalent, these forms are not computationally equivalent, making the exploration of different PDE formulations significant in computational physics. Thus, we propose different PDE forms based on KAN instead of MLP, termed Kolmogorov-Arnold-Informed Neural Network (KINN). We systematically compare MLP and KAN in various numerical examples of PDEs, including multi-scale, singularity, stress concentration, nonlinear hyperelasticity, heterogeneous, and complex geometry problems. Our results demonstrate that KINN significantly outperforms MLP in terms of accuracy and convergence speed for numerous PDEs in computational solid mechanics, except for the complex geometry problem. This highlights KINN's potential for more efficient and accurate PDE solutions in AI for PDEs.

Hyperbolic neural networks have shown great potential for modeling complex data. However, existing hyperbolic networks are not completely hyperbolic, as they encode features in a hyperbolic space yet formalize most of their operations in the tangent space (a Euclidean subspace) at the origin of the hyperbolic space. This hybrid method greatly limits the modeling ability of networks. In this paper, we propose a fully hyperbolic framework to build hyperbolic networks based on the Lorentz model by adapting the Lorentz transformations (including boost and rotation) to formalize essential operations of neural networks. Moreover, we also prove that linear transformation in tangent spaces used by existing hyperbolic networks is a relaxation of the Lorentz rotation and does not include the boost, implicitly limiting the capabilities of existing hyperbolic networks. The experimental results on four NLP tasks show that our method has better performance for building both shallow and deep networks. Our code will be released to facilitate follow-up research.

Training state-of-the-art neural networks requires a high cost in terms of compute and time. Model scale is recognized to be a critical factor to achieve and improve the state-of-the-art. Increasing the scale of a neural network normally requires restarting from scratch by randomly initializing all the parameters of the model, as this implies a change of architecture's parameters that does not allow for a straightforward transfer of knowledge from smaller size models. In this work, we propose six composable transformations to incrementally increase the size of transformer-based neural networks while preserving functionality, allowing to expand the capacity of the model as needed. We provide proof of exact function preservation under minimal initialization constraints for each transformation. The proposed methods may enable efficient training pipelines for larger and more powerful models by progressively expanding the architecture throughout training.

The pre-training phase of language models often begins with randomly initialized parameters. With the current trends in scaling models, training their large number of parameters can be extremely slow and costly. In contrast, small language models are less expensive to train, but they often cannot achieve the accuracy of large models. In this paper, we explore an intriguing idea to connect these two different regimes: Can we develop a method to initialize large language models using smaller pre-trained models? Will such initialization bring any benefits in terms of training time and final accuracy? In this paper, we introduce HyperCloning, a method that can expand the parameters of a pre-trained language model to those of a larger model with increased hidden dimensions. Our method ensures that the larger model retains the functionality of the smaller model. As a result, the larger model already inherits the predictive power and accuracy of the smaller model before the training starts. We demonstrate that training such an initialized model results in significant savings in terms of GPU hours required for pre-training large language models.

We present LLaVA-OneVision, a family of open large multimodal models (LMMs) developed by consolidating our insights into data, models, and visual representations in the LLaVA-NeXT blog series. Our experimental results demonstrate that LLaVA-OneVision is the first single model that can simultaneously push the performance boundaries of open LMMs in three important computer vision scenarios: single-image, multi-image, and video scenarios. Importantly, the design of LLaVA-OneVision allows strong transfer learning across different modalities/scenarios, yielding new emerging capabilities. In particular, strong video understanding and cross-scenario capabilities are demonstrated through task transfer from images to videos.

Data assimilation (DA), as an indispensable component within contemporary Numerical Weather Prediction (NWP) systems, plays a crucial role in generating the analysis that significantly impacts forecast performance. Nevertheless, the development of an efficient DA system poses significant challenges, particularly in establishing intricate relationships between the background data and the vast amount of multi-source observation data within limited time windows in operational settings. To address these challenges, researchers design complex pre-processing methods for each observation type, leveraging approximate modeling and the power of super-computing clusters to expedite solutions. The emergence of deep learning (DL) models has been a game-changer, offering unified multi-modal modeling, enhanced nonlinear representation capabilities, and superior parallelization. These advantages have spurred efforts to integrate DL models into various domains of weather modeling. Remarkably, DL models have shown promise in matching, even surpassing, the forecast accuracy of leading operational NWP models worldwide. This success motivates the exploration of DL-based DA frameworks tailored for weather forecasting models. In this study, we introduces FuxiDA, a generalized DL-based DA framework for assimilating satellite observations. By assimilating data from Advanced Geosynchronous Radiation Imager (AGRI) aboard Fengyun-4B, FuXi-DA consistently mitigates analysis errors and significantly improves forecast performance. Furthermore, through a series of single-observation experiments, Fuxi-DA has been validated against established atmospheric physics, demonstrating its consistency and reliability.

In this work, we propose WaveFlow, a small-footprint generative flow for raw audio, which is directly trained with maximum likelihood. It handles the long-range structure of 1-D waveform with a dilated 2-D convolutional architecture, while modeling the local variations using expressive autoregressive functions. WaveFlow provides a unified view of likelihood-based models for 1-D data, including WaveNet and WaveGlow as special cases. It generates high-fidelity speech as WaveNet, while synthesizing several orders of magnitude faster as it only requires a few sequential steps to generate very long waveforms with hundreds of thousands of time-steps. Furthermore, it can significantly reduce the likelihood gap that has existed between autoregressive models and flow-based models for efficient synthesis. Finally, our small-footprint WaveFlow has only 5.91M parameters, which is 15times smaller than WaveGlow. It can generate 22.05 kHz high-fidelity audio 42.6times faster than real-time (at a rate of 939.3 kHz) on a V100 GPU without engineered inference kernels.

Spherical CNNs generalize CNNs to functions on the sphere, by using spherical convolutions as the main linear operation. The most accurate and efficient way to compute spherical convolutions is in the spectral domain (via the convolution theorem), which is still costlier than the usual planar convolutions. For this reason, applications of spherical CNNs have so far been limited to small problems that can be approached with low model capacity. In this work, we show how spherical CNNs can be scaled for much larger problems. To achieve this, we make critical improvements including novel variants of common model components, an implementation of core operations to exploit hardware accelerator characteristics, and application-specific input representations that exploit the properties of our model. Experiments show our larger spherical CNNs reach state-of-the-art on several targets of the QM9 molecular benchmark, which was previously dominated by equivariant graph neural networks, and achieve competitive performance on multiple weather forecasting tasks. Our code is available at https://github.com/google-research/spherical-cnn.

Models using structured state space sequence (S4) layers have achieved state-of-the-art performance on long-range sequence modeling tasks. An S4 layer combines linear state space models (SSMs), the HiPPO framework, and deep learning to achieve high performance. We build on the design of the S4 layer and introduce a new state space layer, the S5 layer. Whereas an S4 layer uses many independent single-input, single-output SSMs, the S5 layer uses one multi-input, multi-output SSM. We establish a connection between S5 and S4, and use this to develop the initialization and parameterization used by the S5 model. The result is a state space layer that can leverage efficient and widely implemented parallel scans, allowing S5 to match the computational efficiency of S4, while also achieving state-of-the-art performance on several long-range sequence modeling tasks. S5 averages 87.4% on the long range arena benchmark, and 98.5% on the most difficult Path-X task.

We introduce Masked Trajectory Models (MTM) as a generic abstraction for sequential decision making. MTM takes a trajectory, such as a state-action sequence, and aims to reconstruct the trajectory conditioned on random subsets of the same trajectory. By training with a highly randomized masking pattern, MTM learns versatile networks that can take on different roles or capabilities, by simply choosing appropriate masks at inference time. For example, the same MTM network can be used as a forward dynamics model, inverse dynamics model, or even an offline RL agent. Through extensive experiments in several continuous control tasks, we show that the same MTM network -- i.e. same weights -- can match or outperform specialized networks trained for the aforementioned capabilities. Additionally, we find that state representations learned by MTM can significantly accelerate the learning speed of traditional RL algorithms. Finally, in offline RL benchmarks, we find that MTM is competitive with specialized offline RL algorithms, despite MTM being a generic self-supervised learning method without any explicit RL components. Code is available at https://github.com/facebookresearch/mtm

The industry is rich in cases when we are required to make forecasting for large amounts of time series at once. However, we might be in a situation where we can not afford to train a separate model for each of them. Such issue in time series modeling remains without due attention. The remedy for this setting is the establishment of a foundation model. Such a model is expected to work in zero-shot and few-shot regimes. However, what should we take as a training dataset for such kind of model? Witnessing the benefits from the enrichment of NLP datasets with artificially-generated data, we might want to adopt their experience for time series. In contrast to natural language, the process of generation of synthetic time series data is even more favorable because it provides full control of series patterns, time horizons, and number of samples. In this work, we consider the essential question if it is advantageous to train a foundation model on synthetic data or it is better to utilize only a limited number of real-life examples. Our experiments are conducted only for regular time series and speak in favor of leveraging solely the real time series. Moreover, the choice of the proper source dataset strongly influences the performance during inference. When provided access even to a limited quantity of short time series data, employing it within a supervised framework yields more favorable results than training on a larger volume of synthetic data. The code for our experiments is publicly available on Github https://github.com/sb-ai-lab/synthesize_or_not.

Existing speculative decoding methods typically require additional model structure and training processes to assist the model for draft token generation. This makes the migration of acceleration methods to the new model more costly and more demanding on device memory. To address this problem, we propose the Make Some Noise (MSN) training framework as a replacement for the supervised fine-tuning stage of the large language model. The training method simply introduces some noise at the input for the model to learn the denoising task. It significantly enhances the parallel decoding capability of the model without affecting the original task capability. In addition, we propose a tree-based retrieval-augmented Jacobi (TR-Jacobi) decoding strategy to further improve the inference speed of MSN models. Experiments in both the general and code domains have shown that MSN can improve inference speed by 2.3-2.7x times without compromising model performance. The MSN model also achieves comparable acceleration ratios to the SOTA model with additional model structure on Spec-Bench.

Sparse Mixture of Expert (SMoE) models have emerged as a scalable alternative to dense models in language modeling. These models use conditionally activated feedforward subnetworks in transformer blocks, allowing for a separation between total model parameters and per-example computation. However, large token-routed SMoE models face a significant challenge: during inference, the entire model must be used for a sequence or a batch, resulting in high latencies in a distributed setting that offsets the advantages of per-token sparse activation. Our research explores task-specific model pruning to inform decisions about designing SMoE architectures, mainly modulating the choice of expert counts in pretraining. We investigate whether such pruned models offer advantages over smaller SMoE models trained from scratch, when evaluating and comparing them individually on tasks. To that end, we introduce an adaptive task-aware pruning technique UNCURL to reduce the number of experts per MoE layer in an offline manner post-training. Our findings reveal a threshold pruning factor for the reduction that depends on the number of experts used in pretraining, above which, the reduction starts to degrade model performance. These insights contribute to our understanding of model design choices when pretraining with SMoE architectures, particularly useful when considering task-specific inference optimization for later stages.

We introduce Poseidon, a foundation model for learning the solution operators of PDEs. It is based on a multiscale operator transformer, with time-conditioned layer norms that enable continuous-in-time evaluations. A novel training strategy leveraging the semi-group property of time-dependent PDEs to allow for significant scaling-up of the training data is also proposed. Poseidon is pretrained on a diverse, large scale dataset for the governing equations of fluid dynamics. It is then evaluated on a suite of 15 challenging downstream tasks that include a wide variety of PDE types and operators. We show that Poseidon exhibits excellent performance across the board by outperforming baselines significantly, both in terms of sample efficiency and accuracy. Poseidon also generalizes very well to new physics that is not seen during pretraining. Moreover, Poseidon scales with respect to model and data size, both for pretraining and for downstream tasks. Taken together, our results showcase the surprising ability of Poseidon to learn effective representations from a very small set of PDEs during pretraining in order to generalize well to unseen and unrelated PDEs downstream, demonstrating its potential as an effective, general purpose PDE foundation model. Finally, the Poseidon model as well as underlying pretraining and downstream datasets are open sourced, with code being available at https://github.com/camlab-ethz/poseidon and pretrained models and datasets at https://huggingface.co/camlab-ethz.

We study empirical scaling laws for language model performance on the cross-entropy loss. The loss scales as a power-law with model size, dataset size, and the amount of compute used for training, with some trends spanning more than seven orders of magnitude. Other architectural details such as network width or depth have minimal effects within a wide range. Simple equations govern the dependence of overfitting on model/dataset size and the dependence of training speed on model size. These relationships allow us to determine the optimal allocation of a fixed compute budget. Larger models are significantly more sample-efficient, such that optimally compute-efficient training involves training very large models on a relatively modest amount of data and stopping significantly before convergence.

We show that autoregressive decoding of a transformer-based language model can realize universal computation, without external intervention or modification of the model's weights. Establishing this result requires understanding how a language model can process arbitrarily long inputs using a bounded context. For this purpose, we consider a generalization of autoregressive decoding where, given a long input, emitted tokens are appended to the end of the sequence as the context window advances. We first show that the resulting system corresponds to a classical model of computation, a Lag system, that has long been known to be computationally universal. By leveraging a new proof, we show that a universal Turing machine can be simulated by a Lag system with 2027 production rules. We then investigate whether an existing large language model can simulate the behaviour of such a universal Lag system. We give an affirmative answer by showing that a single system-prompt can be developed for gemini-1.5-pro-001 that drives the model, under deterministic (greedy) decoding, to correctly apply each of the 2027 production rules. We conclude that, by the Church-Turing thesis, prompted gemini-1.5-pro-001 with extended autoregressive (greedy) decoding is a general purpose computer.

Combining different models is a widely used paradigm in machine learning applications. While the most common approach is to form an ensemble of models and average their individual predictions, this approach is often rendered infeasible by given resource constraints in terms of memory and computation, which grow linearly with the number of models. We present a layer-wise model fusion algorithm for neural networks that utilizes optimal transport to (soft-) align neurons across the models before averaging their associated parameters. We show that this can successfully yield "one-shot" knowledge transfer (i.e, without requiring any retraining) between neural networks trained on heterogeneous non-i.i.d. data. In both i.i.d. and non-i.i.d. settings , we illustrate that our approach significantly outperforms vanilla averaging, as well as how it can serve as an efficient replacement for the ensemble with moderate fine-tuning, for standard convolutional networks (like VGG11), residual networks (like ResNet18), and multi-layer perceptrons on CIFAR10, CIFAR100, and MNIST. Finally, our approach also provides a principled way to combine the parameters of neural networks with different widths, and we explore its application for model compression. The code is available at the following link, https://github.com/sidak/otfusion.

We develop task scaling laws and model ladders to predict the individual task performance of pretrained language models (LMs) in the overtrained setting. Standard power laws for language modeling loss cannot accurately model task performance. Therefore, we leverage a two-step prediction approach: first use model and data size to predict a task-specific loss, and then use this task loss to predict task performance. We train a set of small-scale "ladder" models, collect data points to fit the parameterized functions of the two prediction steps, and make predictions for two target models: a 7B model trained to 4T tokens and a 13B model trained to 5T tokens. Training the ladder models only costs 1% of the compute used for the target models. On four multiple-choice tasks written in ranked classification format, we can predict the accuracy of both target models within 2 points of absolute error. We have higher prediction error on four other tasks (average absolute error 6.9) and find that these are often tasks with higher variance in task metrics. We also find that using less compute to train fewer ladder models tends to deteriorate predictions. Finally, we empirically show that our design choices and the two-step approach lead to superior performance in establishing scaling laws.

Recent work in scientific machine learning (SciML) has focused on incorporating partial differential equation (PDE) information into the learning process. Much of this work has focused on relatively ``easy'' PDE operators (e.g., elliptic and parabolic), with less emphasis on relatively ``hard'' PDE operators (e.g., hyperbolic). Within numerical PDEs, the latter problem class requires control of a type of volume element or conservation constraint, which is known to be challenging. Delivering on the promise of SciML requires seamlessly incorporating both types of problems into the learning process. To address this issue, we propose ProbConserv, a framework for incorporating conservation constraints into a generic SciML architecture. To do so, ProbConserv combines the integral form of a conservation law with a Bayesian update. We provide a detailed analysis of ProbConserv on learning with the Generalized Porous Medium Equation (GPME), a widely-applicable parameterized family of PDEs that illustrates the qualitative properties of both easier and harder PDEs. ProbConserv is effective for easy GPME variants, performing well with state-of-the-art competitors; and for harder GPME variants it outperforms other approaches that do not guarantee volume conservation. ProbConserv seamlessly enforces physical conservation constraints, maintains probabilistic uncertainty quantification (UQ), and deals well with shocks and heteroscedasticities. In each case, it achieves superior predictive performance on downstream tasks.

Few neural architectures lend themselves to provable learning with gradient based methods. One popular model is the single-index model, in which labels are produced by composing an unknown linear projection with a possibly unknown scalar link function. Learning this model with SGD is relatively well-understood, whereby the so-called information exponent of the link function governs a polynomial sample complexity rate. However, extending this analysis to deeper or more complicated architectures remains challenging. In this work, we consider single index learning in the setting of symmetric neural networks. Under analytic assumptions on the activation and maximum degree assumptions on the link function, we prove that gradient flow recovers the hidden planted direction, represented as a finitely supported vector in the feature space of power sum polynomials. We characterize a notion of information exponent adapted to our setting that controls the efficiency of learning.

Diffusion models (DMs) demonstrate potent image generation capabilities in various generative modeling tasks. Nevertheless, their primary limitation lies in slow sampling speed, requiring hundreds or thousands of sequential function evaluations through large neural networks to generate high-quality images. Sampling from DMs can be seen alternatively as solving corresponding stochastic differential equations (SDEs) or ordinary differential equations (ODEs). In this work, we formulate the sampling process as an extended reverse-time SDE (ER SDE), unifying prior explorations into ODEs and SDEs. Leveraging the semi-linear structure of ER SDE solutions, we offer exact solutions and arbitrarily high-order approximate solutions for VP SDE and VE SDE, respectively. Based on the solution space of the ER SDE, we yield mathematical insights elucidating the superior performance of ODE solvers over SDE solvers in terms of fast sampling. Additionally, we unveil that VP SDE solvers stand on par with their VE SDE counterparts. Finally, we devise fast and training-free samplers, ER-SDE-Solvers, achieving state-of-the-art performance across all stochastic samplers. Experimental results demonstrate achieving 3.45 FID in 20 function evaluations and 2.24 FID in 50 function evaluations on the ImageNet 64times64 dataset.

Machine learning has demonstrated remarkable performance over finite datasets, yet whether the scores over the fixed benchmarks can sufficiently indicate the model's performance in the real world is still in discussion. In reality, an ideal robust model will probably behave similarly to the oracle (e.g., the human users), thus a good evaluation protocol is probably to evaluate the models' behaviors in comparison to the oracle. In this paper, we introduce a new robustness measurement that directly measures the image classification model's performance compared with a surrogate oracle (i.e., a foundation model). Besides, we design a simple method that can accomplish the evaluation beyond the scope of the benchmarks. Our method extends the image datasets with new samples that are sufficiently perturbed to be distinct from the ones in the original sets, but are still bounded within the same image-label structure the original test image represents, constrained by a foundation model pretrained with a large amount of samples. As a result, our new method will offer us a new way to evaluate the models' robustness performance, free of limitations of fixed benchmarks or constrained perturbations, although scoped by the power of the oracle. In addition to the evaluation results, we also leverage our generated data to understand the behaviors of the model and our new evaluation strategies.

We consider dense, associative neural-networks trained by a teacher (i.e., with supervision) and we investigate their computational capabilities analytically, via statistical-mechanics of spin glasses, and numerically, via Monte Carlo simulations. In particular, we obtain a phase diagram summarizing their performance as a function of the control parameters such as quality and quantity of the training dataset, network storage and noise, that is valid in the limit of large network size and structureless datasets: these networks may work in a ultra-storage regime (where they can handle a huge amount of patterns, if compared with shallow neural networks) or in a ultra-detection regime (where they can perform pattern recognition at prohibitive signal-to-noise ratios, if compared with shallow neural networks). Guided by the random theory as a reference framework, we also test numerically learning, storing and retrieval capabilities shown by these networks on structured datasets as MNist and Fashion MNist. As technical remarks, from the analytic side, we implement large deviations and stability analysis within Guerra's interpolation to tackle the not-Gaussian distributions involved in the post-synaptic potentials while, from the computational counterpart, we insert Plefka approximation in the Monte Carlo scheme, to speed up the evaluation of the synaptic tensors, overall obtaining a novel and broad approach to investigate supervised learning in neural networks, beyond the shallow limit, in general.