Alternatives and similar repositories for jaxchem:

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

• proteneer / timemachine
  Differentiate all the things!
  ☆146Updated this week
• blondegeek / e3nn
  A modular framework for neural networks with Euclidean symmetry
  ☆11Updated 8 months ago
• psipred / cgdms
  Differentiable molecular simulation of proteins with a coarse-grained potential
  ☆55Updated last month
• debbiemarkslab / NEMO
  Learning protein structure with a differentiable simulator
  ☆27Updated 5 years ago
• Ryan-Rhys / FlowMO
  Library for training Gaussian Processes on Molecules
  ☆36Updated 3 years ago
• deepchem / torchchem
  An experimental repo for experimenting with PyTorch models
  ☆35Updated last year
• gcucurull / jax-gcn
  Graph Convolutional Networks in JAX
  ☆32Updated 4 years ago
• Lightning-Universe / open-bio-ml-workshop
  ☆10Updated 2 years ago
• google-deepmind / flows_for_atomic_solids
  ☆49Updated 2 years ago
• yobibyte / ml-drug-discovery-tldrs
  TLDRs for ML in Drug Discovery papers
  ☆71Updated 2 years ago
• noegroup / paper_boltzmann_generators
  ☆87Updated 3 years ago
• smsharma / eqnn-jax
  Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.
  ☆30Updated 3 weeks ago
• senya-ashukha / simple-equivariant-gnn
  A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
  ☆129Updated 3 years ago
• wwang2 / Coarse-Graining-Auto-encoders
  ☆40Updated 3 years ago
• EleutherAI / mp_nerf
  Massively-Parallel Natural Extension of Reference Frame
  ☆30Updated 2 years ago
• gncs / molgym
  Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
  ☆126Updated last year
• JinLi711 / UTGN
  Universal Transforming Geometric Network for protein structure prediction.
  ☆8Updated 4 years ago
• lucidrains / molecule-attention-transformer
  Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules
  ☆58Updated 4 years ago
• risilab / cormorant
  Codebase for Cormorant Neural Networks
  ☆61Updated 2 years ago
• choderalab / gimlet
  Graph Inference on MoLEcular Topology
  ☆26Updated last year
• aqlaboratory / pnerf
  ☆35Updated 5 years ago
• ur-whitelab / maxent
  MaxEnt code for fitting simulation outcomes/statistical models to observations
  ☆16Updated 2 years ago
• lollcat / se3-augmented-coupling-flows
  SE(3) Equivariant Augmented Coupling Flows. NeurIPS 2023.
  ☆24Updated last year
• graphcore-research / pyscf-ipu
  PySCF on IPU
  ☆42Updated last year
• FelixOpolka / pnerf-pytorch
  🔗 PyTorch implementation of the Parallelized Natural Extension Reference Frame algorithm
  ☆19Updated 6 years ago
• noegroup / EDMnets
  parameterizing valid Euclidean distance matrices (EDMs) via neural networks
  ☆19Updated 5 years ago
• LarsHoldijk / SOCTransitionPaths
  ☆28Updated 2 years ago
• nyu-dl / dl4chem-geometry
  ☆62Updated 5 years ago
• CCQC / Quax
  Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
  ☆63Updated 7 months ago
• gerkone / segnn-jax
  Steerable E(3) GNN in jax
  ☆24Updated last year