相关论文: BatGPT-Chem: A Foundation Large Model For Retrosyn…

The current technology landscape lacks a foundational AI model for solving process engineering calculations. In this work, we introduce a novel autonomous agent framework leveraging Retrieval-Augmented Instruction-Tuning (RAIT) to enhance…

Language models are revolutionizing the biochemistry domain, assisting scientists in drug design and chemical synthesis with high efficiency. Yet current approaches struggle between small language models prone to hallucination and limited…

Generative Pre-trained Transformer (GPT) is a state-of-the-art machine learning model capable of generating human-like text through natural language processing (NLP). GPT is trained on massive amounts of text data and uses deep learning…

Template based single step retrosynthesis predicts reactants by selecting and applying an explicit reaction template, making each prediction traceable to a chemical transformation rule. This is useful for synthesis planning, but template…

Large language models (LLMs) have recently demonstrated promising capabilities in chemistry tasks while still facing challenges due to outdated pretraining knowledge and the difficulty of incorporating specialized chemical expertise. To…

Although large language models (LLMs) have significant potential to advance chemical discovery, current LLMs lack core chemical knowledge, produce unreliable reasoning trajectories, and exhibit suboptimal performance across diverse chemical…

Recent AI research plots a promising future of automatic chemical reactions within the chemistry society. This study proposes Chemist-X, a comprehensive AI agent that automates the reaction condition optimization (RCO) task in chemical…

Computer programming is a fundamental tool for life scientists, allowing them to carry out many essential research tasks. However, despite a variety of educational efforts, learning to write code can be a challenging endeavor for both…

ChatGPT is a generative pretrained transformer language model created using artificial intelligence implemented as chatbot which can provide very detailed responses to a wide variety of questions. As a very contemporary phenomenon, this…

A proliferation of Large Language Models (the GPT series, BLOOM, LLaMA, and more) are driving forward novel development of multipurpose AI for a variety of tasks, particularly natural language processing (NLP) tasks. These models…

Artificial intelligence and machine learning have shown great promise in their ability to accelerate novel materials discovery. As researchers and domain scientists seek to unify and consolidate chemical knowledge, the case for models with…

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…

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…

The rapid expansion of scientific literature in computer science presents challenges in tracking research trends and extracting key insights. Existing datasets provide metadata but lack structured summaries that capture core contributions…

Inorganic synthesis planning currently relies primarily on heuristic approaches or machine-learning models trained on limited datasets, which constrains its generality. We demonstrate that language models, without task-specific fine-tuning,…

Over the past decade, Artificial Intelligence has significantly advanced, mostly driven by large-scale neural approaches. However, in the chemical process industry, where safety is critical, these methods are often unsuitable due to their…

The parameterization of simulation-based models is a central yet laborious task in computational chemistry and physics, often driven by human intuition and manual iteration. Automating this task necessitates the definition of suitable…

Large Language Models (LLMs) excel in data synthesis but can be inaccurate in domain-specific tasks, which retrieval-augmented generation (RAG) systems address by leveraging user-provided data. However, RAGs require optimization in both…

In drug discovery, predicting the absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of small-molecule drugs is critical for ensuring safety and efficacy. However, the process of accurately predicting these…

Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule. Each step in multi-step retrosynthesis planning requires accurate…