Alternatives and similar repositories for dmol-book

Users that are interested in dmol-book are comparing it to the libraries listed below

• torchmd / torchmd
  End-To-End Molecular Dynamics (MD) Engine using PyTorch
  ☆661Updated 8 months ago
• datamol-io / datamol
  Molecular Processing Made Easy.
  ☆512Updated last year
• sha256feng / mldl-md-dynamics
  A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
  ☆327Updated 4 years ago
• torchmd / torchmd-net
  Training neural network potentials
  ☆439Updated 3 weeks ago
• MolecularAI / GraphINVENT
  Graph neural networks for molecular design.
  ☆373Updated 2 years ago
• aspuru-guzik-group / selfies
  Robust representation of semantically constrained graphs, in particular for molecules in chemistry
  ☆802Updated 4 months ago
• atomistic-machine-learning / schnetpack
  SchNetPack - Deep Neural Networks for Atomistic Systems
  ☆876Updated this week
• ur-whitelab / exmol
  Explainer for black box models that predict molecule properties
  ☆338Updated 5 months ago
• mir-group / nequip
  NequIP is a code for building E(3)-equivariant interatomic potentials
  ☆792Updated 2 weeks ago
• BenevolentAI / guacamol
  Benchmarks for generative chemistry
  ☆481Updated last year
• HannesStark / EquiBind
  EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
  ☆519Updated 7 months ago
• mordred-descriptor / mordred
  a molecular descriptor calculator
  ☆436Updated last year
• materialsvirtuallab / megnet
  Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
  ☆541Updated 2 years ago
• seyonechithrananda / bert-loves-chemistry
  bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
  ☆470Updated 11 months ago
• drorlab / atom3d
  ATOM3D: tasks on molecules in three dimensions
  ☆312Updated 2 years ago
• mir-group / allegro
  Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
  ☆432Updated last month
• aiqm / torchani
  TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…
  ☆517Updated this week
• a-r-j / graphein
  Protein Graph Library
  ☆1,134Updated this week
• rociomer / dl-chem-101
  Example implementations of common machine learning projects in chemistry.
  ☆178Updated last year
• rxn4chemistry / rxnmapper
  RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…
  ☆330Updated 2 months ago
• atomistic-machine-learning / SchNet
  SchNet - a deep learning architecture for quantum chemistry
  ☆265Updated 7 years ago
• JuDFTteam / best-of-atomistic-machine-learning
  🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
  ☆555Updated last week
• volkamerlab / teachopencadd
  TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
  ☆919Updated last week
• pschwllr / MolecularTransformer
  ☆392Updated 3 years ago
• microsoft / molecule-generation
  Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation
  ☆308Updated last year
• learningmatter-mit / NeuralForceField
  Neural Network Force Field based on PyTorch
  ☆281Updated last month
• aspuru-guzik-group / chemical_vae
  Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow
  ☆534Updated 2 years ago
• MolecularAI / Reinvent
  ☆363Updated 4 months ago
• masashitsubaki / QuantumDeepField_molecule
  Quantum deep field for molecule
  ☆224Updated 4 years ago
• amorehead / awesome-molecular-generation
  Awesome papers related to generative molecular modeling and design.
  ☆336Updated 2 months ago