Alternatives and similar repositories for DeepMoleNet:

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

• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆39Updated 2 years ago
• xnuohz / DimeNet-dgl
  A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).
  ☆21Updated last year
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆61Updated 2 years ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆42Updated 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 9 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
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆33Updated last year
• jintuzhang / gnncv
  Descriptors-free Collective Variables From Geometric Graph Neural Networks.
  ☆10Updated 4 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated last year
• keiradams / ChIRo
  Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"
  ☆53Updated 3 years ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆74Updated last year
• Ramprasad-Group / psmiles
  Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint
  ☆32Updated 8 months ago
• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆14Updated 3 years ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆43Updated last week
• cuitaoyong / GPIP
  ☆17Updated 9 months ago
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆60Updated 2 years ago
• thu-wangz17 / HermNet
  Heterogeneous relational message passing networks (HermNet)
  ☆15Updated 2 years ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• zrqiao / torch-gauge
  A light-weight PyTorch extension for equivariant deep learning
  ☆16Updated 2 months ago
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆18Updated last year
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆47Updated last year
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆19Updated 2 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆45Updated 3 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 2 years ago
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆18Updated 2 years ago
• figotj / Tg_Benchmarking
  ☆18Updated 2 years ago
• InnocentBug / G-BigSMILES
  Generator of SMILES string from bigSMILES with extension
  ☆19Updated last week
• zhenpengyao / Supramolecular_VAE
  ☆32Updated 4 years ago
• egtai / MD_LJP
  An elementary MD simulation program written in python
  ☆24Updated 3 years ago