Alternatives and similar repositories for QM40_dataset_for_ML

Users that are interested in QM40_dataset_for_ML are comparing it to the libraries listed below

• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆20Updated 2 years ago
• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆14Updated 3 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆37Updated 5 months ago
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆35Updated last year
• aspuru-guzik-group / JANUS
  Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
  ☆83Updated 2 years ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆76Updated last month
• ekraka / TS-GAN
  ☆11Updated last year
• GongCHEN-1995 / GB-FFs-Model
  Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks
  ☆9Updated last year
• compsciencelab / torchmd-exp
  Implementation of Differentiable Molecular Simulations with torchMD.
  ☆15Updated last year
• lcmd-epfl / EquiReact
  Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…
  ☆23Updated last month
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated last month
• ajd98 / molecularvolume
  Utilities for molecular volume calculation
  ☆10Updated 7 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆18Updated last year
• davidbuterez / multi-fidelity-gnns-for-drug-discovery-and-quantum-mechanics
  Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…
  ☆27Updated 11 months ago
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆57Updated last week
• tummfm / jax-dimenet
  Jax / Haiku implementation of DimeNet++.
  ☆18Updated 3 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 3 months ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆26Updated 2 years ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆63Updated 2 years ago
• isayevlab / aimnetcentral
  ☆28Updated last week
• aspuru-guzik-group / selfies_tutorial
  ☆15Updated 3 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• uiocompcat / tmQMg
  Repository for the tmQMg dataset files and analysis scripts.
  ☆13Updated 3 weeks ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆62Updated 2 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated last year
• iribirii / icons-for-chemists
  ☆13Updated last year
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆20Updated last year
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated 2 months ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆59Updated 7 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year