相关论文: ChemLLM: A Chemical Large Language Model

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…

Large Language Models (LLMs) have demonstrated remarkable potential in scientific research, particularly in chemistry-related tasks such as molecular design, reaction prediction, and property estimation. While tool-augmented LLMs have been…

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…

Over the last decades, excellent computational chemistry tools have been developed. Integrating them into a single platform with enhanced accessibility could help reaching their full potential by overcoming steep learning curves. Recently,…

The development of AI-assisted chemical synthesis tools requires comprehensive datasets covering diverse reaction types, yet current high-throughput experimental (HTE) approaches are expensive and limited in scope. Chemical literature…

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…

Large language models (LLMs), such as ChatGPT, have received substantial attention due to their capabilities for understanding and generating human language. While there has been a burgeoning trend in research focusing on the employment of…

Mental health has attracted substantial attention in recent years and LLM can be an effective technology for alleviating this problem owing to its capability in text understanding and dialogue. However, existing research in this domain…

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…

Large Language Models (LLMs) are increasingly applied in the fields of mechanical engineering and materials science. As models that establish connections through the interface of language, LLMs can be applied for step-wise reasoning through…

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…

Active learning (AL) accelerates scientific discovery by prioritizing the most informative experiments, but traditional machine learning (ML) models used in AL suffer from cold-start limitations and domain-specific feature engineering,…

Large language models (LLMs) are increasingly recognized as powerful tools for scientific discovery, particularly in molecular science. A fundamental requirement for these models is the ability to accurately understand molecular structures,…

Large Language Models (LLMs) exhibit strong general reasoning but struggle in molecular science due to the lack of explicit chemical priors in standard string representations. Current solutions face a fundamental dilemma. Training-based…

With the advent of large language models (LLMs), there is a growing interest in applying LLMs to scientific tasks. In this work, we conduct an experimental study to explore applicability of LLMs for configuring, annotating, translating,…

Generative Large Language Models (gLLMs), such as ChatGPT, are increasingly being used in communication research for content analysis. Studies show that gLLMs can outperform both crowd workers and trained coders, such as research…

Chemical language models (CLMs) have emerged as promising competitors to popular classical machine learning models for molecular property prediction (MPP) tasks. However, an increasing number of studies have reported inconsistent and…

Large language models (LLMs) show promise for aiding graduate level education, but are limited by their training data and potential confabulations. We developed ChemTAsk, an open-source pipeline that combines LLMs with retrieval-augmented…

In the real world, a molecule is a 3D geometric structure. Compared to 1D SMILES sequences and 2D molecular graphs, 3D molecules represent the most informative molecular modality. Despite the rapid progress of autoregressive-based language…

Predicting chemical reactions, a fundamental challenge in chemistry, involves forecasting the resulting products from a given reaction process. Conventional techniques, notably those employing Graph Neural Networks (GNNs), are often limited…