Starred repositories
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 ⚛️🧬💎.
Official Repository for the Uni-Mol Series Methods
Uni-ELF: A Multi-Level Representation Learning Framework for Electrolyte Formulation Design
Simple, lightweight package for genetic algorithms on molecules
Electrolyte-Screening for battery materials
deepmodeling / dflow
Forked from dptech-corp/dflowDflow 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
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
AiM3G: An ultra-efficient, compact, and powerful AIRSS+M3GNet atomic structure searching tool!
Extract the voice and corresponding text