7 accepted papers
Large Language Model (LLM)-based agents have excelled in various domains but face significant challenges when applied to data science workflows due to their complex, multi-stage nature. Current LLM-based agents struggle with non-linear relationships, recursive dependencies, implicit data- and logic-…
Logical reasoning is a core capability for large language models (LLMs), yet existing benchmarks that rely solely on final-answer accuracy fail to capture the quality of the reasoning process. To address this, we introduce FineLogic, a fine-grained evaluation framework that assesses logical reasonin
Inverse molecular generation is an essential task for drug discovery, and generative models offer a very promising avenue, especially when diffusion models are used. Despite their great success, existing methods are inherently limited by the lack of a semantic latent space that can not be navigated…
Large Language Models (LLMs) have shown significant problem-solving capabilities across predictive and generative tasks in chemistry. However, their proficiency in multi-step chemical reasoning remains underexplored. We introduce a new challenge: molecular structure elucidation, which involves de…
Large Language Models (LLMs) have achieved remarkable success across a wide array of tasks. Due to their notable capabilities in planning and reasoning, LLMs have been utilized as autonomous agents for the automatic execution of various tasks. Recently, LLM-based agent systems have rapidly evolved f…
The paper introduces SceMQA, a novel benchmark for scientific multimodal question answering at the college entrance level. It addresses a critical educational phase often overlooked in existing benchmarks, spanning high school to pre-college levels. SceMQA focuses on core science subjects including…
Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to advance the field of chemistry remains unclear. In this paper, ra…