Alternatives and similar repositories for DeepMoleNet

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

• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆45Updated 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
• xnuohz / DimeNet-dgl
  A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).
  ☆21Updated last year
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆63Updated 11 months ago
• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆60Updated last year
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆45Updated last year
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 3 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆61Updated 2 years ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 3 months ago
• egtai / MD_LJP
  An elementary MD simulation program written in python
  ☆24Updated 3 years ago
• 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…
  ☆28Updated last month
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆60Updated 9 months ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆18Updated last year
• argonne-lcf / molan
  Data analytics for molecular solids melting points
  ☆31Updated 2 years ago
• zrqiao / torch-gauge
  A light-weight PyTorch extension for equivariant deep learning
  ☆17Updated 6 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆36Updated 3 weeks ago
• ciankingston / mordred_descriptors
  ☆11Updated 3 years ago
• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆14Updated 3 years ago
• PattanaikL / ts_gen
  Generate 3D transition state geometries with GNNs
  ☆15Updated 4 years ago
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆29Updated 5 years ago
• a1k12 / moleculetda
  A framework for using topological data analysis to extract structure/symmetry from scientific systems.
  ☆25Updated 2 years ago
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆36Updated last year
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆106Updated 5 years 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
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆47Updated 3 years ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year