A collection of Nerual Network Models for chemistry

Graph neural network potential with charge transfer

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Code and data accompanying Natural Language Processing with PyTorch published by O'Reilly Media https://amzn.to/3JUgR2L

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Benchmarks for generative chemistry

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Official Repository for the Uni-Mol Series Methods

The future of Packmol

直播源

Uni-ELF: A Multi-Level Representation Learning Framework for Electrolyte Formulation Design

Simple, lightweight package for genetic algorithms on molecules

赛马娘本地化插件「Trainers' Legend G」

Electrolyte-Screening for battery materials

Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows as the workflow engine.

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Python module for quantum chemistry

Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"

ASE interface for fully constant potential with VASP

[NeurIPS 2023] This is the official code for the paper "TPSR: Transformer-based Planning for Symbolic Regression"

High-Performance Symbolic Regression in Python and Julia

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TVBox 网络接口，更新速度快，接口访问速度快且稳定！

一木TVBOX自用仓库

AiM3G: An ultra-efficient, compact, and powerful AIRSS+M3GNet atomic structure searching tool!

AIRSS works together with VASP.

Extract the voice and corresponding text