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A high-quality tool for convert PDF to Markdown and JSON.一站式开源高质量数据提取工具，将PDF转换成Markdown和JSON格式。
Solvation model for the plane wave DFT code VASP.
Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch
Tips and tricks for working with Large Language Models like OpenAI's GPT-4.
MatSci-LumEn: Materials Science Large Language Models Evaluation for text and data mining
ChatGPT Chemistry Assistant
本项目是一个面向小白开发者的大模型应用开发教程，在线阅读地址：https://datawhalechina.github.io/llm-universe/
面向开发者的 LLM 入门教程，吴恩达大模型系列课程中文版
这个脚本可以在服务器断网时自动重新登录校园网无线网络，可以节省人力，无需一直关注服务器的联网状态。此外，还为服务器开发了监控程序，一旦服务器断网超过3小时，将发送邮件到指定邮箱。
Code Implementation of Deep Generative Design of Porous Organic Cages via a Variational Autoencoder
Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.
逐行解释的pytorch自编码器实现，使用MNIST数据集进行训练，保证代码简单。
Martini Workshop: Simulating a Minimal Bacterial Cell
Describe and apply transformation on molecular structures and topologies
INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
Fully validating pure-python CP2K input file tools including preprocessing capabilities
PyTorch implementation of multi-task learning architectures, incl. MTI-Net (ECCV2020).
Retrosynthesis prediction for organic molecules with LocalRetro
《Pytorch实用教程》（第二版）无论是零基础入门，还是CV、NLP、LLM项目应用，或是进阶工程化部署落地，在这里都有。相信在本书的帮助下，读者将能够轻松掌握 PyTorch 的使用，成为一名优秀的深度学习工程师。
A deep transfer learning approach is used to predict HOMO/LUMO energies of organic materials with a small amount of training data. DOI: [10.1039/D3CP00917C](https://pubs.rsc.org/en/Content/ArticleL…
A generator of GROMACS topologies using Openababel's UFF force field
A collection of scripts that automate computational chemistry calculations within Materials Studio.
A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on the reticular approach
Graph Attention Networks (https://arxiv.org/abs/1710.10903)
适用于多孔材料吸附性质模拟软件——RASPA的脚本工具集合，可用于并行计算等温线、高通量模拟，zeo++参数自动化计算、批量结果分析等。A collection of scripting tools for RASPA, which can be used for parallel calculation of isotherms, high-throughput simulation, a…