相关论文: ChemPro: A Progressive Chemistry Benchmark for Lar…

Large Language Models (LLMs) have demonstrated remarkable abilities in scientific reasoning, yet their reasoning capabilities in materials science remain underexplored. To fill this gap, we introduce MatSciBench, a comprehensive…

Chemical reaction and retrosynthesis prediction are fundamental tasks in drug discovery. Recently, large language models (LLMs) have shown potential in many domains. However, directly applying LLMs to these tasks faces two major challenges:…

Large language models (LLMs) are beginning to reshape how chemists plan and run reactions in organic synthesis. Trained on millions of reported transformations, these text-based models can propose synthetic routes, forecast reaction…

Public leaderboards increasingly suggest that large language models (LLMs) surpass human experts on benchmarks spanning academic knowledge, law, and programming. Yet most benchmarks are fully public, their questions widely mirrored across…

Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-like properties). In addition, the molecules that LLMs…

With the increasing interest in robotic synthesis in the context of organic chemistry, the automated extraction of chemical procedures from literature is critical. However, this task remains challenging due to the inherent ambiguity of…

We present AMO-Bench, an Advanced Mathematical reasoning benchmark with Olympiad level or even higher difficulty, comprising 50 human-crafted problems. Existing benchmarks have widely leveraged high school math competitions for evaluating…

The integration of Multimodal Large Language Models (MLLMs) into chemistry promises to revolutionize scientific discovery, yet their ability to comprehend the dense, graphical language of reactions within authentic literature remains…

The rapid advancement of large language models has opened new avenues for automating complex problem-solving tasks such as algorithmic coding and competitive programming. This paper introduces a novel evaluation technique, LLM-ProS, to…

Multimodal Large Language Models (MLLMs) have seen growing adoption across various scientific disciplines. These advancements encourage the investigation of molecule-text modeling within synthetic chemistry, a field dedicated to designing…

Organic reaction mechanisms are the stepwise elementary reactions by which reactants form intermediates and products, and are fundamental to understanding chemical reactivity and designing new molecules and reactions. Although large…

Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive materials…

Large language models (LLMs) are increasingly applied to materials science questions, including literature comprehension, property prediction, materials discovery and alloy design. At the same time, a wide range of physics-based…

Atomized chemical knowledge, such as functional group information of molecules and reactions, plays a pivotal intermediate role in the reasoning process that connects molecular structures with their properties and reactivities. While large…

Large Language Models (LLMs) represent a class of deep learning models adept at understanding natural language and generating coherent responses to various prompts or queries. These models far exceed the complexity of conventional neural…

Empowering large language models (LLMs) with chemical intelligence remains a challenge due to the scarcity of high-quality, domain-specific instruction-response datasets and the misalignment of existing synthetic data generation pipelines…

Large language models (LLMs) are playing an increasingly important role in scientific research, yet there remains a lack of comprehensive benchmarks to evaluate the breadth and depth of scientific knowledge embedded in these models. To…

While automated chemical tools excel at specific tasks, they have struggled to capture the strategic thinking that characterizes expert chemical reasoning. Here we demonstrate that large language models (LLMs) can serve as powerful tools…

The rapid advancement of large language models (LLMs) has accelerated their integration into clinical decision support, particularly in prescription review. To enable systematic and fine-grained evaluation, we developed RxBench, a…

Despite recent advances in large language models (LLMs) for materials science, there is a lack of benchmarks for evaluating their domain-specific knowledge and complex reasoning abilities. To bridge this gap, we introduce MSQA, a…