fine-tuned prediction model

Name: fine-tuned prediction model
Creator: Zhongliang Guo
Published: 2020-03-08T00:00:00+08:00

Figshare2020-03-09 更新2026-04-08 收录

逆合成路线规划

反应预测

数据链接：

https://figshare.com/articles/fine-tuned_prediction_model/11954892 数据链接链接失效反馈

官方服务：

资源简介：

This is the fine-tuned Molecular Transformer used in "A Bayesian retro synthesis algorithm".

提供机构：

Zhongliang Guo

创建时间：

2020-03-08

Can You Help ChatGPT Get an “A” in Organic Chemistry? Teaching Effective Prompting of Large Language Models for Reaction Prediction

反应预测

化学教育中的LLM提示工程

As generative artificial intelligence (AI) tools such as large language models (LLMs) become widespread, they are increasingly finding applications in chemical sciences. Although LLMs have achieved i

NIAID Data Ecosystem50

Chemical Reactions with Reaction Type and Classification Labels

化学反应分类

反应预测

This dataset, titled \Chemical Reactions with Reaction Type and Classification Labels,\ provides a structured compilation of fundamental chemical reactions. It contains over 300 unique reactions, each

IEEE40

Additional file 1 of A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data

反应预测

有机合成高通量筛选

Additional file 1. The table of Dataset 4. It consists of 1558 in-house data points about Buchwald-Hartwig coupling reaction.

Figshare2024-08-13 更新30

Computed Retrosynthetic Routes with MCTS and Heuristic Best First Search

逆合成路线规划

化学合成方法

mcts_examples.pdf contains routes found by the 3N-MCTS algorithm. heuristicBFS_examples.pdf contains routes found by heuristic best first search without policy network and in-scope filter.

Figshare2018-03-28 更新40

Advancing chemical reaction prediction in data-scarce drug discovery with active and geometric deep learning

反应预测

药物发现

Dataset for the manuscript Advancing chemical reaction prediction in data-scarce drug discovery with active and geometric deep learning

Zenodo2026-06-20 更新30