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pyscfad

PySCF with auto-differentiation

python_chem_chem_eng

Python で気軽に化学・化学工学

python_data_analysis_ohmsha

「化学のためのPythonによるデータ解析・機械学習入門」サンプルプログラム

python_doe_kspub

Pythonで学ぶ実験計画法入門　ベイズ最適化によるデータ解析

pytorch_cluster

PyTorch Extension Library of Optimized Graph Cluster Algorithms

pytorch_tutorials_jp

PyTorch公式チュートリアル（日本語翻訳版）の各ノートブックファイル（Google Colab用）です

qflex

Flexible Quantum Circuit Simulator (qFlex) implements an efficient tensor network, CPU-based simulator of large quantum circuits.

qgate

Quntum gate simulator

qulacs

Variational Quantum Circuit Simulator for Quantum Computation Research

qutip

QuTiP: Quantum Toolbox in Python

radonpy

RadonPy is a Python library to automate physical property calculations for polymer informatics.

rid-kit

Reinforced dynamics

salmon

Scientific program for first-principles electron dynamics calculations

samplemod

sample_nnp

nnp sample

si_ci-2022-00192m

softwaredesign_scikit-learn_tutorial

連載『scikit-learnで学ぶ機械学習アルゴリズム』のサポートリポジトリ

solvatum

Solv@TUM - The Solvation Free Energy Database

solvbert

This is the code for "SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes" paper. The preprint of this paper can be found in ChemRxiv with https://doi.org/10.26434/chemrxiv-2022-0hl5p

spring_school_2024

repository for sample used in 2024 spring school

thinkstats2

Text and supporting code for Think Stats, 2nd Edition

torchmd-net

Neural network potentials based on graph neural networks and equivariant transformers

transformer-m

One Transformer Can Understand Both 2D & 3D Molecular Data

transformerscandobayesianinference

Official Implementation of "Transformers Can Do Bayesian Inference", the PFN paper