相关论文: A Large Language Model for Chemistry and Retrosynt…

Large language models (LLMs) such as ChatGPT, Gemini, LlaMa, and Claude are trained on massive quantities of text parsed from the internet and have shown a remarkable ability to respond to complex prompts in a manner often indistinguishable…

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…

Large Language Models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent…

Recent advances in large language models (LLMs) have demonstrated transformative potential across diverse fields. While LLMs have been applied to molecular simplified molecular input line entry system (SMILES) in computer-aided synthesis…

Retrosynthesis -- the process of identifying a set of reactants to synthesize a target molecule -- is of vital importance to material design and drug discovery. Existing machine learning approaches based on language models and graph neural…

Retrosynthetic planning is a fundamental problem in chemistry for finding a pathway of reactions to synthesize a target molecule. Recently, search algorithms have shown promising results for solving this problem by using deep neural…

Large language models (LLMs), including both proprietary and open-source models, have showcased remarkable capabilities in addressing a wide range of downstream tasks. Nonetheless, when it comes to practical Chinese legal tasks, these…

This research full paper presents an enhancement pipeline for large language models (LLMs) in assessing homework for an undergraduate circuit analysis course, aiming to improve LLMs' capacity to provide personalized support to electrical…

Virtual screening plays a critical role in modern drug discovery by enabling the identification of promising candidate molecules for experimental validation. Traditional machine learning methods such, as Support Vector Machines (SVM) and…

General-purpose embedding models have demonstrated strong performance in text retrieval but remain suboptimal for table retrieval, where highly structured content leads to semantic compression and query-table mismatch. Recent LLM-based…

In the field of chemistry, the objective is to create novel molecules with desired properties, facilitating accurate property predictions for applications such as material design and drug screening. However, existing graph deep learning…

Accurate molecular property prediction is a critical challenge with wide-ranging applications in chemistry, materials science, and drug discovery. Molecular representation methods, including fingerprints and graph neural networks (GNNs),…

Recent progress has expanded the use of large language models (LLMs) in drug discovery, including synthesis planning. However, objective evaluation of retrosynthesis performance remains limited. Existing benchmarks and metrics typically…

With the rapid development of artificial intelligence (AI), large language models (LLMs) such as GPT-4 have garnered significant attention in the scientific community, demonstrating great potential in advancing scientific discovery. This…

Pre-trained large language models(LLMs) have attracted increasing attention in biomedical domains due to their success in natural language processing. However, the complex traits and heterogeneity of multi-sources genomics data pose…

The rapid expansion of English technical terminology presents a significant challenge to traditional expert-based standardization, particularly in rapidly developing areas such as artificial intelligence and quantum computing. Manual…

Large Language Models (LLMs) employ three popular training approaches: Masked Language Models (MLM), Causal Language Models (CLM), and Sequence-to-Sequence Models (seq2seq). However, each approach has its strengths and limitations, and…

Retrosynthesis planning enables the discovery of viable synthetic routes for target molecules, playing a crucial role in domains like drug discovery and materials design. Multi-step retrosynthetic planning remains computationally…

Chemical synthesis remains a critical bottleneck in the discovery and manufacture of functional small molecules. AI-based synthesis planning models could be a potential remedy to find effective syntheses, and have made progress in recent…

Applying LLMs to complex industrial processes remains challenging due to the semantic gap between natural language design intents and the rigorous physical logic of engineering. In the field of petroleum refining engineering, a critical…