Alternatives and similar repositories for jaxchem

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

• google-deepmind / flows_for_atomic_solids
  ☆53Updated 3 years ago
• proteneer / timemachine
  Differentiate all the things!
  ☆162Updated last week
• gcucurull / jax-gcn
  Graph Convolutional Networks in JAX
  ☆33Updated 5 years ago
• psipred / cgdms
  Differentiable molecular simulation of proteins with a coarse-grained potential
  ☆56Updated 9 months ago
• senya-ashukha / simple-equivariant-gnn
  A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
  ☆139Updated 3 years ago
• wwang2 / Coarse-Graining-Auto-encoders
  ☆38Updated 3 years ago
• choderalab / gimlet
  Graph Inference on MoLEcular Topology
  ☆26Updated 2 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
  ☆36Updated 2 years ago
• maxxxzdn / jax-geometric
  Implementation of various equivariant models in JAX
  ☆12Updated last year
• willieneis / bayesian-algorithm-execution
  Bayesian algorithm execution (BAX)
  ☆55Updated 4 years ago
• gerkone / segnn-jax
  Steerable E(3) GNN in jax
  ☆24Updated 2 years ago
• debbiemarkslab / NEMO
  Learning protein structure with a differentiable simulator
  ☆27Updated 6 years ago
• FelixOpolka / pnerf-pytorch
  🔗 PyTorch implementation of the Parallelized Natural Extension Reference Frame algorithm
  ☆19Updated 7 years ago
• facebookresearch / protein-ebm
  Energy-based models for atomic-resolution protein conformations
  ☆101Updated 3 years ago
• yobibyte / ml-drug-discovery-tldrs
  TLDRs for ML in Drug Discovery papers
  ☆71Updated 2 years ago
• blondegeek / e3nn
  A modular framework for neural networks with Euclidean symmetry
  ☆11Updated last year
• gncs / molgym
  Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
  ☆127Updated 2 years ago
• noegroup / paper_boltzmann_generators
  ☆91Updated 4 years ago
• CCQC / Quax
  Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
  ☆70Updated last year
• aspuru-guzik-group / phoenics
  Phoenics: Bayesian optimization for efficient experiment planning
  ☆94Updated 6 years ago
• ur-whitelab / maxent
  MaxEnt code for fitting simulation outcomes/statistical models to observations
  ☆16Updated 3 years ago
• prescient-design / e3tools
  Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0
  ☆17Updated last month
• aqlaboratory / pnerf
  ☆36Updated 6 years ago
• emilemathieu / escnn_jax
  Equivariant Steerable CNNs Library for Pytorch https://quva-lab.github.io/escnn/
  ☆32Updated 2 years ago
• danieljtait / jax_xla_adventures
  Dive into Jax, Flax, XLA and C++
  ☆32Updated 5 years ago
• risilab / Autobahn
  Repository for Autobahn: Automorphism Based Graph Neural Networks
  ☆30Updated 3 years ago
• PeptoneLtd / nerfax
  An efficient method for the conversion from internal to Cartesian coordinates that utilizes the platform-agnostic JAX Python library.
  ☆18Updated last year
• lollcat / se3-augmented-coupling-flows
  SE(3) Equivariant Augmented Coupling Flows. NeurIPS 2023.
  ☆24Updated last year
• noegroup / EDMnets
  parameterizing valid Euclidean distance matrices (EDMs) via neural networks
  ☆19Updated 6 years ago