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!
  ☆152Updated this week
• psipred / cgdms
  Differentiable molecular simulation of proteins with a coarse-grained potential
  ☆55Updated 2 months ago
• deepchem / torchchem
  An experimental repo for experimenting with PyTorch models
  ☆36Updated 2 years ago
• google-deepmind / flows_for_atomic_solids
  ☆51Updated 2 years ago
• gcucurull / jax-gcn
  Graph Convolutional Networks in JAX
  ☆32Updated 4 years ago
• Ryan-Rhys / FlowMO
  Library for training Gaussian Processes on Molecules
  ☆36Updated 3 years ago
• Lightning-Universe / open-bio-ml-workshop
  ☆10Updated 2 years ago
• ur-whitelab / maxent
  MaxEnt code for fitting simulation outcomes/statistical models to observations
  ☆16Updated 2 years ago
• senya-ashukha / simple-equivariant-gnn
  A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
  ☆131Updated 3 years ago
• yobibyte / ml-drug-discovery-tldrs
  TLDRs for ML in Drug Discovery papers
  ☆70Updated 2 years ago
• PeptoneLtd / nerfax
  An efficient method for the conversion from internal to Cartesian coordinates that utilizes the platform-agnostic JAX Python library.
  ☆17Updated last year
• risilab / cormorant
  Codebase for Cormorant Neural Networks
  ☆60Updated 3 years ago
• debbiemarkslab / NEMO
  Learning protein structure with a differentiable simulator
  ☆27Updated 5 years ago
• danieljtait / jax_xla_adventures
  Dive into Jax, Flax, XLA and C++
  ☆31Updated 5 years ago
• blondegeek / e3nn
  A modular framework for neural networks with Euclidean symmetry
  ☆11Updated 11 months ago
• CCQC / Quax
  Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
  ☆65Updated 10 months ago
• smsharma / eqnn-jax
  Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.
  ☆36Updated 3 months 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
• wwang2 / Coarse-Graining-Auto-encoders
  ☆40Updated 3 years ago
• lollcat / se3-augmented-coupling-flows
  SE(3) Equivariant Augmented Coupling Flows. NeurIPS 2023.
  ☆24Updated last year
• noegroup / paper_boltzmann_generators
  ☆88Updated 3 years ago
• n-gao / pesnet
  Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…
  ☆30Updated last year
• emilemathieu / escnn_jax
  Equivariant Steerable CNNs Library for Pytorch https://quva-lab.github.io/escnn/
  ☆30Updated last year
• aqlaboratory / pnerf
  ☆36Updated 5 years ago
• nyu-dl / dl4chem-geometry
  ☆63Updated 6 years ago
• choderalab / gimlet
  Graph Inference on MoLEcular Topology
  ☆26Updated 2 years ago
• FelixOpolka / pnerf-pytorch
  🔗 PyTorch implementation of the Parallelized Natural Extension Reference Frame algorithm
  ☆19Updated 6 years ago
• gerkone / segnn-jax
  Steerable E(3) GNN in jax
  ☆24Updated last year
• blondegeek / e3nn_tutorial
  repository and website for tutorials on 3d Euclidean equivariant neural networks
  ☆71Updated 4 years ago