相关论文: MolLangBench: A Comprehensive Benchmark for Langua…

AI agents have the potential to aid users on a variety of consequential tasks, including conducting scientific research. To spur the development of useful agents, we need benchmarks that are challenging, but more crucially, directly…

Large Language Models (LLMs) have demonstrated remarkable capabilities on general text; however, their proficiency in specialized scientific domains that require deep, interconnected knowledge remains largely uncharacterized. Metabolomics…

The integration of Artificial Intelligence (AI), especially Large Language Models (LLMs), into the clinical diagnosis process offers significant potential to improve the efficiency and accessibility of medical care. While LLMs have shown…

We present LLMStructBench, a novel benchmark for evaluating Large Language Models (LLMs) on extracting structured data and generating valid JavaScript Object Notation (JSON) outputs from natural-language text. Our open dataset comprises…

The rapid advancement of generative AI has revolutionized image creation, enabling high-quality synthesis from text prompts while raising critical challenges for media authenticity. We present Ai-GenBench, a novel benchmark designed to…

We introduce AInsteinBench, a large-scale benchmark for evaluating whether large language model (LLM) agents can operate as scientific computing development agents within real research software ecosystems. Unlike existing scientific…

Deep generative models for graph-structured data offer a new angle on the problem of chemical synthesis: by optimizing differentiable models that directly generate molecular graphs, it is possible to side-step expensive search procedures in…

Recent advancements in large language models (LLMs) have significantly enhanced text generation capabilities, yet evaluating their performance in generative writing remains a challenge. Existing benchmarks primarily focus on generic text…

Benchmarks for large language models (LLMs) have progressed from snippet-level function generation to repository-level issue resolution, yet they overwhelmingly target implementation correctness. Software architecture tasks remain…

Models based on machine learning can enable accurate and fast molecular property predictions, which is of interest in drug discovery and material design. Various supervised machine learning models have demonstrated promising performance,…

While generative models have recently become ubiquitous in many scientific areas, less attention has been paid to their evaluation. For molecular generative models, the state-of-the-art examines their output in isolation or in relation to…

Real-world data analysis tasks often come with under-specified goals and unclean data. User interaction is necessary to understand and disambiguate a user's intent, and hence, essential to solving these complex tasks. Existing benchmarks…

Large Multimodal Models (LMMs) demonstrate impressive capabilities. However, current benchmarks predominantly focus on image comprehension in specific domains, and these benchmarks are labor-intensive to construct. Moreover, their answers…

We present MolLingo, a multi-agent system that emulates the reasoning process of a chemist to automate molecular design. Existing LLM-based approaches either operate as standalone generative models without access to external tools or lack…

Multimodal Large Language Models (MLLMs) are increasingly applied in real-world scenarios where user-provided images are often imperfect, requiring active image manipulations such as cropping, editing, or enhancement to uncover salient…

Chemical reasoning inherently integrates visual, textual, and symbolic modalities, yet existing benchmarks rarely capture this complexity, often relying on simple image-text pairs with limited chemical semantics. As a result, the actual…

The integration of molecular and natural language representations has emerged as a focal point in molecular science, with recent advancements in Language Models (LMs) demonstrating significant potential for comprehensive modeling of both…

Large language models (LLMs) are introducing a paradigm shift in molecular discovery by enabling text-guided interaction with chemical spaces through natural language, symbolic notations, with emerging extensions to incorporate multi-modal…

Molecule design is a multifaceted approach that leverages computational methods and experiments to optimize molecular properties, fast-tracking new drug discoveries, innovative material development, and more efficient chemical processes.…

In recent decades, chemistry publications and patents have increased rapidly. A significant portion of key information is embedded in molecular structure figures, complicating large-scale literature searches and limiting the application of…