Alternatives and similar repositories for DeepMoleNet

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

• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆66Updated 4 months ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆49Updated 3 years ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated 2 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆66Updated last year
• xnuohz / DimeNet-dgl
  A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).
  ☆21Updated 2 years ago
• egtai / MD_LJP
  An elementary MD simulation program written in python
  ☆24Updated 4 years ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆27Updated 2 years ago
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆65Updated 2 years ago
• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆14Updated 3 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆63Updated 2 months ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆21Updated 4 years ago
• zrqiao / torch-gauge
  A light-weight PyTorch extension for equivariant deep learning
  ☆18Updated 11 months ago
• TinkerTools / poltype2
  Poltype 2: Automated Parameterization for AMOEBA
  ☆51Updated this week
• jintuzhang / gnncv
  Descriptors-free Collective Variables From Geometric Graph Neural Networks.
  ☆11Updated last year
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• cuitaoyong / GPIP
  ☆18Updated last year
• kaist-amsg / Synthesizability-PU-CGCNN
  ☆35Updated 3 years ago
• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆62Updated last year
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last month
• openforcefield / openff-fragmenter
  Fragment molecules for quantum mechanics torsion scans
  ☆47Updated 2 weeks ago
• PattanaikL / ts_gen
  Generate 3D transition state geometries with GNNs
  ☆14Updated 5 years ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆78Updated 8 months ago
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆44Updated 2 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆21Updated 3 years ago
• NREL / m2p
  ☆35Updated 6 months 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…
  ☆34Updated 6 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆47Updated last year