Daily Papers

In drug-discovery-related tasks such as virtual screening, machine learning is emerging as a promising way to predict molecular properties. Conventionally, molecular fingerprints (numerical representations of molecules) are calculated through rule-based algorithms that map molecules to a sparse discrete space. However, these algorithms perform poorly for shallow prediction models or small datasets. To address this issue, we present SMILES Transformer. Inspired by Transformer and pre-trained language models from natural language processing, SMILES Transformer learns molecular fingerprints through unsupervised pre-training of the sequence-to-sequence language model using a huge corpus of SMILES, a text representation system for molecules. We performed benchmarks on 10 datasets against existing fingerprints and graph-based methods and demonstrated the superiority of the proposed algorithms in small-data settings where pre-training facilitated good generalization. Moreover, we define a novel metric to concurrently measure model accuracy and data efficiency.

Complex chemical structures, like drugs, are usually defined by SMILES strings as a sequence of molecules and bonds. These SMILES strings are used in different complex machine learning-based drug-related research and representation works. Escaping from complex representation, in this work, we pose a single question: What if we treat drug SMILES as conventional sentences and engage in text classification for drug classification? Our experiments affirm the possibility with very competitive scores. The study explores the notion of viewing each atom and bond as sentence components, employing basic NLP methods to categorize drug types, proving that complex problems can also be solved with simpler perspectives. The data and code are available here: https://github.com/azminewasi/Drug-Classification-NLP.

Retrosynthesis planning poses a formidable challenge in the organic chemical industry, particularly in pharmaceuticals. Single-step retrosynthesis prediction, a crucial step in the planning process, has witnessed a surge in interest in recent years due to advancements in AI for science. Various deep learning-based methods have been proposed for this task in recent years, incorporating diverse levels of additional chemical knowledge dependency. This paper introduces UAlign, a template-free graph-to-sequence pipeline for retrosynthesis prediction. By combining graph neural networks and Transformers, our method can more effectively leverage the inherent graph structure of molecules. Based on the fact that the majority of molecule structures remain unchanged during a chemical reaction, we propose a simple yet effective SMILES alignment technique to facilitate the reuse of unchanged structures for reactant generation. Extensive experiments show that our method substantially outperforms state-of-the-art template-free and semi-template-based approaches. Importantly, Our template-free method achieves effectiveness comparable to, or even surpasses, established powerful template-based methods. Scientific contribution: We present a novel graph-to-sequence template-free retrosynthesis prediction pipeline that overcomes the limitations of Transformer-based methods in molecular representation learning and insufficient utilization of chemical information. We propose an unsupervised learning mechanism for establishing product-atom correspondence with reactant SMILES tokens, achieving even better results than supervised SMILES alignment methods. Extensive experiments demonstrate that UAlign significantly outperforms state-of-the-art template-free methods and rivals or surpasses template-based approaches, with up to 5\% (top-5) and 5.4\% (top-10) increased accuracy over the strongest baseline.

Knowledge of mixtures' phase equilibria is crucial in nature and technical chemistry. Phase equilibria calculations of mixtures require activity coefficients. However, experimental data on activity coefficients is often limited due to high cost of experiments. For an accurate and efficient prediction of activity coefficients, machine learning approaches have been recently developed. However, current machine learning approaches still extrapolate poorly for activity coefficients of unknown molecules. In this work, we introduce the SMILES-to-Properties-Transformer (SPT), a natural language processing network to predict binary limiting activity coefficients from SMILES codes. To overcome the limitations of available experimental data, we initially train our network on a large dataset of synthetic data sampled from COSMO-RS (10 Million data points) and then fine-tune the model on experimental data (20 870 data points). This training strategy enables SPT to accurately predict limiting activity coefficients even for unknown molecules, cutting the mean prediction error in half compared to state-of-the-art models for activity coefficient predictions such as COSMO-RS, UNIFAC, and improving on recent machine learning approaches.

Confusion and forgetting of object classes have been challenges of prime interest in Few-Shot Object Detection (FSOD). To overcome these pitfalls in metric learning based FSOD techniques, we introduce a novel Submodular Mutual Information Learning (SMILe) framework which adopts combinatorial mutual information functions to enforce the creation of tighter and discriminative feature clusters in FSOD. Our proposed approach generalizes to several existing approaches in FSOD, agnostic of the backbone architecture demonstrating elevated performance gains. A paradigm shift from instance based objective functions to combinatorial objectives in SMILe naturally preserves the diversity within an object class resulting in reduced forgetting when subjected to few training examples. Furthermore, the application of mutual information between the already learnt (base) and newly added (novel) objects ensures sufficient separation between base and novel classes, minimizing the effect of class confusion. Experiments on popular FSOD benchmarks, PASCAL-VOC and MS-COCO show that our approach generalizes to State-of-the-Art (SoTA) approaches improving their novel class performance by up to 5.7% (3.3 mAP points) and 5.4% (2.6 mAP points) on the 10-shot setting of VOC (split 3) and 30-shot setting of COCO datasets respectively. Our experiments also demonstrate better retention of base class performance and up to 2x faster convergence over existing approaches agnostic of the underlying architecture.

The mixture of Expert (MoE) parallelism is a recent advancement that scales up the model size with constant computational cost. MoE selects different sets of parameters (i.e., experts) for each incoming token, resulting in a sparsely-activated model. Despite several successful applications of MoE, its training efficiency degrades significantly as the number of experts increases. The routing stage in MoE relies on the efficiency of the All2All communication collective, which suffers from network congestion and has poor scalability. To mitigate these issues, we introduce SMILE, which exploits heterogeneous network bandwidth and splits a single-step routing into bi-level routing. Our experimental results show that the proposed method obtains a 2.5x speedup over Switch Transformer in terms of pretraining throughput on the Colossal Clean Crawled Corpus without losing any convergence speed.

Expressive human pose and shape estimation (EHPS) unifies body, hands, and face motion capture with numerous applications. Despite encouraging progress, current state-of-the-art methods focus on training innovative architectural designs on confined datasets. In this work, we investigate the impact of scaling up EHPS towards a family of generalist foundation models. 1) For data scaling, we perform a systematic investigation on 40 EHPS datasets, encompassing a wide range of scenarios that a model trained on any single dataset cannot handle. More importantly, capitalizing on insights obtained from the extensive benchmarking process, we optimize our training scheme and select datasets that lead to a significant leap in EHPS capabilities. Ultimately, we achieve diminishing returns at 10M training instances from diverse data sources. 2) For model scaling, we take advantage of vision transformers (up to ViT-Huge as the backbone) to study the scaling law of model sizes in EHPS. To exclude the influence of algorithmic design, we base our experiments on two minimalist architectures: SMPLer-X, which consists of an intermediate step for hand and face localization, and SMPLest-X, an even simpler version that reduces the network to its bare essentials and highlights significant advances in the capture of articulated hands. With big data and the large model, the foundation models exhibit strong performance across diverse test benchmarks and excellent transferability to even unseen environments. Moreover, our finetuning strategy turns the generalist into specialist models, allowing them to achieve further performance boosts. Notably, our foundation models consistently deliver state-of-the-art results on seven benchmarks such as AGORA, UBody, EgoBody, and our proposed SynHand dataset for comprehensive hand evaluation. (Code is available at: https://github.com/wqyin/SMPLest-X).

Here we show that a Large Language Model (LLM) can serve as a foundation model for a Chemical Language Model (CLM) which performs at or above the level of CLMs trained solely on chemical SMILES string data. Using supervised fine-tuning (SFT) and direct preference optimization (DPO) on the open-source Llama LLM, we demonstrate that we can train an LLM to respond to prompts such as generating molecules with properties of interest to drug development. This overall framework allows an LLM to not just be a chatbot client for chemistry and materials tasks, but can be adapted to speak more directly as a CLM which can generate molecules with user-specified properties.

Despite the recent advances of the artificial intelligence, building social intelligence remains a challenge. Among social signals, laughter is one of the distinctive expressions that occurs during social interactions between humans. In this work, we tackle a new challenge for machines to understand the rationale behind laughter in video, Video Laugh Reasoning. We introduce this new task to explain why people laugh in a particular video and a dataset for this task. Our proposed dataset, SMILE, comprises video clips and language descriptions of why people laugh. We propose a baseline by leveraging the reasoning capacity of large language models (LLMs) with textual video representation. Experiments show that our baseline can generate plausible explanations for laughter. We further investigate the scalability of our baseline by probing other video understanding tasks and in-the-wild videos. We release our dataset, code, and model checkpoints on https://github.com/SMILE-data/SMILE.

We study the ability of transformer-based language models (LMs) to understand social media language. Social media (SM) language is distinct from standard written language, yet existing benchmarks fall short of capturing LM performance in this socially, economically, and politically important domain. We quantify the degree to which social media language differs from conventional language and conclude that the difference is significant both in terms of token distribution and rate of linguistic shift. Next, we introduce a new benchmark for Social MedIa Language Evaluation (SMILE) that covers four SM platforms and eleven tasks. Finally, we show that learning a tokenizer and pretraining on a mix of social media and conventional language yields an LM that outperforms the best similar-sized alternative by 4.2 points on the overall SMILE score.

There has been an increasing research interest in developing specialized dialogue systems that can offer mental health support. However, gathering large-scale and real-life multi-turn conversations for mental health support poses challenges due to the sensitivity of personal information, as well as the time and cost involved. To address these issues, we introduce the SMILE approach, an inclusive language expansion technique that employs ChatGPT to extend public single-turn dialogues into multi-turn ones. Our research first presents a preliminary exploratory study that validates the effectiveness of the SMILE approach. Furthermore, we conduct a comprehensive and systematic contrastive analysis of datasets generated with and without the SMILE approach, demonstrating that the SMILE method results in a large-scale, diverse, and close-to-real-life multi-turn mental health support conversation corpus, including dialog topics, lexical and semantic features. Finally, we use the collected corpus (SMILECHAT) to develop a more effective dialogue system that offers emotional support and constructive suggestions in multi-turn conversations for mental health support.

This study addresses the gap in the literature concerning the comparative performance of LLMs in interpreting different types of figurative language across multiple languages. By evaluating LLMs using two multilingual datasets on simile and idiom interpretation, we explore the effectiveness of various prompt engineering strategies, including chain-of-thought, few-shot, and English translation prompts. We extend the language of these datasets to Persian as well by building two new evaluation sets. Our comprehensive assessment involves both closed-source (GPT-3.5, GPT-4o mini, Gemini 1.5), and open-source models (Llama 3.1, Qwen2), highlighting significant differences in performance across languages and figurative types. Our findings reveal that while prompt engineering methods are generally effective, their success varies by figurative type, language, and model. We also observe that open-source models struggle particularly with low-resource languages in similes. Additionally, idiom interpretation is nearing saturation for many languages, necessitating more challenging evaluations.

Smiles and laughs detection systems have attracted a lot of attention in the past decade contributing to the improvement of human-agent interaction systems. But very few considered these expressions as distinct, although no prior work clearly proves them to belong to the same category or not. In this work, we present a deep learning-based multimodal smile and laugh classification system, considering them as two different entities. We compare the use of audio and vision-based models as well as a fusion approach. We show that, as expected, the fusion leads to a better generalization on unseen data. We also present an in-depth analysis of the behavior of these models on the smiles and laughs intensity levels. The analyses on the intensity levels show that the relationship between smiles and laughs might not be as simple as a binary one or even grouping them in a single category, and so, a more complex approach should be taken when dealing with them. We also tackle the problem of limited resources by showing that transfer learning allows the models to improve the detection of confusing intensity levels.