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Mar 11

Generative modeling, design and analysis of spider silk protein sequences for enhanced mechanical properties

Spider silks are remarkable materials characterized by superb mechanical properties such as strength, extensibility and lightweightedness. Yet, to date, limited models are available to fully explore sequence-property relationships for analysis and design. Here we propose a custom generative large-language model to enable design of novel spider silk protein sequences to meet complex combinations of target mechanical properties. The model, pretrained on a large set of protein sequences, is fine-tuned on ~1,000 major ampullate spidroin (MaSp) sequences for which associated fiber-level mechanical properties exist, to yield an end-to-end forward and inverse generative strategy. Performance is assessed through: (1), a novelty analysis and protein type classification for generated spidroin sequences through BLAST searches, (2) property evaluation and comparison with similar sequences, (3) comparison of molecular structures, as well as, and (4) a detailed sequence motif analyses. We generate silk sequences with property combinations that do not exist in nature, and develop a deep understanding the mechanistic roles of sequence patterns in achieving overarching key mechanical properties (elastic modulus, strength, toughness, failure strain). The model provides an efficient approach to expand the silkome dataset, facilitating further sequence-structure analyses of silks, and establishes a foundation for synthetic silk design and optimization.

Modeling and design of heterogeneous hierarchical bioinspired spider web structures using generative deep learning and additive manufacturing

Spider webs are incredible biological structures, comprising thin but strong silk filament and arranged into complex hierarchical architectures with striking mechanical properties (e.g., lightweight but high strength, achieving diverse mechanical responses). While simple 2D orb webs can easily be mimicked, the modeling and synthesis of 3D-based web structures remain challenging, partly due to the rich set of design features. Here we provide a detailed analysis of the heterogenous graph structures of spider webs, and use deep learning as a way to model and then synthesize artificial, bio-inspired 3D web structures. The generative AI models are conditioned based on key geometric parameters (including average edge length, number of nodes, average node degree, and others). To identify graph construction principles, we use inductive representation sampling of large experimentally determined spider web graphs, to yield a dataset that is used to train three conditional generative models: 1) An analog diffusion model inspired by nonequilibrium thermodynamics, with sparse neighbor representation, 2) a discrete diffusion model with full neighbor representation, and 3) an autoregressive transformer architecture with full neighbor representation. All three models are scalable, produce complex, de novo bio-inspired spider web mimics, and successfully construct graphs that meet the design objectives. We further propose algorithm that assembles web samples produced by the generative models into larger-scale structures based on a series of geometric design targets, including helical and parametric shapes, mimicking, and extending natural design principles towards integration with diverging engineering objectives. Several webs are manufactured using 3D printing and tested to assess mechanical properties.

Spider 2.0: Evaluating Language Models on Real-World Enterprise Text-to-SQL Workflows

Real-world enterprise text-to-SQL workflows often involve complex cloud or local data across various database systems, multiple SQL queries in various dialects, and diverse operations from data transformation to analytics. We introduce Spider 2.0, an evaluation framework comprising 632 real-world text-to-SQL workflow problems derived from enterprise-level database use cases. The databases in Spider 2.0 are sourced from real data applications, often containing over 1,000 columns and stored in local or cloud database systems such as BigQuery and Snowflake. We show that solving problems in Spider 2.0 frequently requires understanding and searching through database metadata, dialect documentation, and even project-level codebases. This challenge calls for models to interact with complex SQL workflow environments, process extremely long contexts, perform intricate reasoning, and generate multiple SQL queries with diverse operations, often exceeding 100 lines, which goes far beyond traditional text-to-SQL challenges. Our evaluations indicate that based on o1-preview, our code agent framework successfully solves only 17.0% of the tasks, compared with 91.2% on Spider 1.0 and 73.0% on BIRD. Our results on Spider 2.0 show that while language models have demonstrated remarkable performance in code generation -- especially in prior text-to-SQL benchmarks -- they require significant improvement in order to achieve adequate performance for real-world enterprise usage. Progress on Spider 2.0 represents crucial steps towards developing intelligent, autonomous, code agents for real-world enterprise settings. Our code, baseline models, and data are available at https://spider2-sql.github.io.

Spider2-V: How Far Are Multimodal Agents From Automating Data Science and Engineering Workflows?

Data science and engineering workflows often span multiple stages, from warehousing to orchestration, using tools like BigQuery, dbt, and Airbyte. As vision language models (VLMs) advance in multimodal understanding and code generation, VLM-based agents could potentially automate these workflows by generating SQL queries, Python code, and GUI operations. This automation can improve the productivity of experts while democratizing access to large-scale data analysis. In this paper, we introduce Spider2-V, the first multimodal agent benchmark focusing on professional data science and engineering workflows, featuring 494 real-world tasks in authentic computer environments and incorporating 20 enterprise-level professional applications. These tasks, derived from real-world use cases, evaluate the ability of a multimodal agent to perform data-related tasks by writing code and managing the GUI in enterprise data software systems. To balance realistic simulation with evaluation simplicity, we devote significant effort to developing automatic configurations for task setup and carefully crafting evaluation metrics for each task. Furthermore, we supplement multimodal agents with comprehensive documents of these enterprise data software systems. Our empirical evaluation reveals that existing state-of-the-art LLM/VLM-based agents do not reliably automate full data workflows (14.0% success). Even with step-by-step guidance, these agents still underperform in tasks that require fine-grained, knowledge-intensive GUI actions (16.2%) and involve remote cloud-hosted workspaces (10.6%). We hope that Spider2-V paves the way for autonomous multimodal agents to transform the automation of data science and engineering workflow. Our code and data are available at https://spider2-v.github.io.

Is my automatic audio captioning system so bad? spider-max: a metric to consider several caption candidates

Automatic Audio Captioning (AAC) is the task that aims to describe an audio signal using natural language. AAC systems take as input an audio signal and output a free-form text sentence, called a caption. Evaluating such systems is not trivial, since there are many ways to express the same idea. For this reason, several complementary metrics, such as BLEU, CIDEr, SPICE and SPIDEr, are used to compare a single automatic caption to one or several captions of reference, produced by a human annotator. Nevertheless, an automatic system can produce several caption candidates, either using some randomness in the sentence generation process, or by considering the various competing hypothesized captions during decoding with beam-search, for instance. If we consider an end-user of an AAC system, presenting several captions instead of a single one seems relevant to provide some diversity, similarly to information retrieval systems. In this work, we explore the possibility to consider several predicted captions in the evaluation process instead of one. For this purpose, we propose SPIDEr-max, a metric that takes the maximum SPIDEr value among the scores of several caption candidates. To advocate for our metric, we report experiments on Clotho v2.1 and AudioCaps, with a transformed-based system. On AudioCaps for example, this system reached a SPIDEr-max value (with 5 candidates) close to the SPIDEr human score of reference.

SPIdepth: Strengthened Pose Information for Self-supervised Monocular Depth Estimation

Self-supervised monocular depth estimation has garnered considerable attention for its applications in autonomous driving and robotics. While recent methods have made strides in leveraging techniques like the Self Query Layer (SQL) to infer depth from motion, they often overlook the potential of strengthening pose information. In this paper, we introduce SPIdepth, a novel approach that prioritizes enhancing the pose network for improved depth estimation. Building upon the foundation laid by SQL, SPIdepth emphasizes the importance of pose information in capturing fine-grained scene structures. By enhancing the pose network's capabilities, SPIdepth achieves remarkable advancements in scene understanding and depth estimation. Experimental results on benchmark datasets such as KITTI, Cityscapes, and Make3D showcase SPIdepth's state-of-the-art performance, surpassing previous methods by significant margins. Specifically, SPIdepth tops the self-supervised KITTI benchmark. Additionally, SPIdepth achieves the lowest AbsRel (0.029), SqRel (0.069), and RMSE (1.394) on KITTI, establishing new state-of-the-art results. On Cityscapes, SPIdepth shows improvements over SQLdepth of 21.7% in AbsRel, 36.8% in SqRel, and 16.5% in RMSE, even without using motion masks. On Make3D, SPIdepth in zero-shot outperforms all other models. Remarkably, SPIdepth achieves these results using only a single image for inference, surpassing even methods that utilize video sequences for inference, thus demonstrating its efficacy and efficiency in real-world applications. Our approach represents a significant leap forward in self-supervised monocular depth estimation, underscoring the importance of strengthening pose information for advancing scene understanding in real-world applications. The code and pre-trained models are publicly available at https://github.com/Lavreniuk/SPIdepth.