justiceonegt

justiceonegt's Stars

• oreilly-japan/deep-learning-from-scratch-5

  『ゼロから作る Deep Learning ❺』(O'Reilly Japan, 2024)

  Language:Jupyter Notebook23840

• kanojikajino/ml4chem

  「機械学習による分子最適化」のサポートページ

  Language:Python92

• seyonechithrananda/bert-loves-chemistry

  bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.

  Language:Jupyter Notebook39060

• BenevolentAI/MolBERT

  Language:Python12535

• sagawatatsuya/ReactionT5

  Language:Jupyter Notebook92

• fmtlib/fmt

  A modern formatting library

  Language:C++20.5k2.5k

• molecule-generator-collection/ChemTSv2

  Refined and extended version of ChemTS

  Language:Python8319

• PEJpOhno/SMiPoly

  rule-based virtual polymer library generator

  Language:Jupyter Notebook225

• duerrsimon/normal-mode-jupyter

  Language:Python72

• MolSSI/QCPortal

  A client interface to the QCArchive Project (read-only image of QCFractal)

  Language:Python3513

• dftd3/simple-dftd3

  reimplementation of the DFT-D3 program

  Language:Fortran5124

• jvalegre/aqme

  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io

  Language:Python9523

• openmopac/mopac

  Molecular Orbital PACkage

  Language:Fortran11631

• theochem/iodata

  Python library for reading, writing, and converting computational chemistry file formats and generating input files.

  Language:Python12746

• PennyLaneAI/qml

  Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.

  Language:Python530185

• AlanRace/SpectralAnalysis

  Software for the analysis and interactive exploration of spectral imaging data

  Language:MATLAB299

• paucablop/chemotools

  Integrate your chemometric tools with the scikit-learn API 🧪 🤖

  Language:Python456

• olivertomic/hoggorm

  Explorative multivariate statistics in Python

  Language:Python8125

• harirakul/chemlib

  🧪 A comprehensive chemistry library for Python.

  Language:Python5713

• crcollins/molml

  A library to interface molecules and machine learning.

  Language:Python6517

• Avogadro/avogadro

  Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.

  Language:C++6715

• aksub99/MolDQN-pytorch

  A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

  Language:Python7328

• zotko/xyz2graph

  Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

  Language:Python7420

• reymond-group/faerun-python

  A python module for generating interactive views of chemical spaces.

  Language:HTML7517

• aspuru-guzik-group/olympus

  Olympus: a benchmarking framework for noisy optimization and experiment planning

  Language:Jupyter Notebook8222

• ChemFoundationModels/ChemLLMBench

  What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks

  Language:Jupyter Notebook1175

• derb12/pybaselines

  A Python library of algorithms for the baseline correction of experimental data.

  Language:Python10816

• isayev/ANI1_dataset

  A data set of 20 million calculated off-equilibrium conformations for organic molecules

  Language:Python9618

• chao1224/Geom3D

  Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023

  Language:Python1089

• joofio/py4chemoinformatics

  Python for chemoinformatics

  Language:Jupyter Notebook10629