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Name: Tomato_Is_Fruit

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Tomato_Is_Fruit's Projects

awesome-rust-machinelearning

This repository is a list of machine learning libraries written in Rust. It's a compilation of GitHub repositories, blogs, books, movies, discussions, papers, etc. 🦀

calphy

A Python library and command line interface for automated free energy calculations

chemfiles

Library for reading and writing chemistry files

deepchem

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

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

dockingml

A package for MD, Docking and Machine learning drug discovery pipeline

Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a pdb file, create the simulation system (box, add water and ions) and run minimisation, equilibration and production run.

gromacswrapper

GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2021 supported).

lab_startup

研究室のPCのセットアップ資料

lumol

Universal extensible molecular simulation engine

maml

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

matgl

Graph deep learning library for materials

md_in_rust

simple MD simulation program written in rust

megnet

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

molecular-dynamics

MD on google colab

molecular-simulation

分子シミュレーションの理論や関連するトピックをまとめたノート

moleculargnn_smiles

The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerprints) in molecules.

molgan-pytorch

🦑 Pytorch implementation of MolGAN: An implicit generative model for small molecular graphs.

neural-network-models-for-chemistry

A collection for Nerual Network Models for chemistry

openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

pds

Machine Learning for Engineers

piecewise-regression

piecewise-regression (aka segmented regression) in python. For fitting straight line models to data with one or more breakpoints where the gradient changes.

polymer-molecular-dynamics

Perform high-throughput polymer molecular dynamics simulations with ease

programmingprojects

C++ Programming Tutorial in Chemistry

psp

PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.

pynecone

🕸 Web apps in pure Python 🐍

pytorch_advanced

書籍「つくりながら学ぶ! PyTorchによる発展ディープラーニング」の実装コードを配置したリポジトリです

quantumdeepfield_molecule

Quantum deep field for molecule

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