相关论文: ChemCrow: Augmenting large-language models with ch…

Large language models (LLMs) have achieved remarkable progress in solving various natural language processing tasks due to emergent reasoning abilities. However, LLMs have inherent limitations as they are incapable of accessing up-to-date…

Scientific discovery plays a pivotal role in advancing human society, and recent progress in large language models (LLMs) suggests their potential to accelerate this process. However, it remains unclear whether LLMs can autonomously…

Computational chemistry tools are widely used to study the behaviour of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts. In this work, we introduce El…

In recent years, Large Language Models (LLMs) have achieved significant success in natural language processing (NLP) and various interdisciplinary areas. However, applying LLMs to chemistry is a complex task that requires specialized domain…

The integration of experiment technologies with large language models (LLMs) is transforming scientific research, offering AI capabilities beyond specialized problem-solving to becoming research assistants for human scientists. In power…

This contribution is concerned with the following issue: can pretrained large language models (LLMs) be refined and customized to the point where they become virtual assistants helping experts with the effective use of a simulation tool? In…

Recent advancements in large language models (LLMs) have demonstrated strong potential for enabling domain-specific intelligence. In this work, we present our vision for building an AI-powered chemical brain, which frames chemical…

The applications of large language models (LLMs) have expanded well beyond the confines of text processing, signaling a new era where LLMs are envisioned as generalist agents capable of operating within complex environments. These…

As Large Language Models (LLMs) become ubiquitous across various scientific domains, their lack of ability to perform complex tasks like running simulations or to make complex decisions limits their utility. LLM-based agents bridge this gap…

Rapid developments of AI tools are expected to offer unprecedented assistance to the research of natural science including chemistry. However, neither existing unimodal task-specific specialist models nor emerging general large multimodal…

Parallel programs in high performance computing (HPC) continue to grow in complexity and scale in the exascale era. The diversity in hardware and parallel programming models make developing, optimizing, and maintaining parallel software…

Large language model (LLM) agents have exhibited strong problem-solving competence across domains like research and coding. Yet, it remains underexplored whether LLM agents can tackle compounding real-world problems that require a diverse…

Large Language Models are versatile, general-purpose tools with a wide range of applications. Recently, the advent of "reasoning models" has led to substantial improvements in their abilities in advanced problem-solving domains such as…

Current benchmarks for evaluating the chemical reasoning capabilities of Large Language Models (LLMs) are limited by oversimplified tasks, lack of process-level evaluation, and misalignment with expert-level chemistry skills. To address…

We present a modular framework powered by large language models (LLMs) that automates and streamlines key tasks across the early-stage computational drug discovery pipeline. By combining LLM reasoning with domain-specific tools, the…

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

Identifying reaction conditions that are broadly applicable across diverse substrates is a longstanding challenge in chemical and pharmaceutical research. While many methods are available to generate conditions with acceptable performance,…

The adoption of Large Language Models (LLMs) for code generation in data science offers substantial potential for enhancing tasks such as data manipulation, statistical analysis, and visualization. However, the effectiveness of these models…

Large language models (LLM) have achieved impressive progress across a broad range of general-purpose tasks, but their effectiveness in chemistry remains limited due to scarce domain-specific datasets and the demand for precise symbolic and…

Augmenting large language models (LLMs) with external tools has emerged as a promising approach to extend their utility, enabling them to solve practical tasks. Previous methods manually parse tool documentation and create in-context…