Alternatives and similar repositories for SOCTransitionPaths

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

• plainerman / Variational-Doob
  Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling
  ☆49Updated 3 months ago
• smsharma / eqnn-jax
  Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.
  ☆36Updated 4 months 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
• ASK-Berkeley / OM-TPS
  [ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) act…
  ☆12Updated 2 weeks ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆111Updated 8 months ago
• microsoft / two-for-one-diffusion
  This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…
  ☆62Updated last year
• lsj2408 / Gaunt-Tensor-Product
  [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…
  ☆63Updated 8 months ago
• noegroup / rigid-flows
  ☆11Updated last year
• RobDHess / Steerable-E3-GNN
  E(3) Steerable Graph Neural Network
  ☆119Updated 2 years ago
• ACEsuit / mace-layer
  Higher order equivariant graph neural networks for 3D point clouds
  ☆40Updated 2 years ago
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆73Updated 2 months ago
• atomicarchitects / symphony
  [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation
  ☆23Updated 4 months ago
• noegroup / bgmol
  Molecular mechanics systems and simulation data
  ☆16Updated last year
• kyonofx / mlcgmd
  [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks
  ☆71Updated last year
• gerkone / segnn-jax
  Steerable E(3) GNN in jax
  ☆24Updated last year
• vict0rsch / faenet
  ☆34Updated 5 months ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆50Updated 2 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆46Updated 3 years ago
• vgsatorras / en_flows
  ☆60Updated 3 years ago
• tiwarylab / DDPM_REMD
  Denoising diffusion probabilistic models for replica exchange
  ☆24Updated 3 years ago
• noegroup / bgflow
  Boltzmann Generators and Normalizing Flows in PyTorch
  ☆169Updated last year
• microsoft / MOFDiff
  Coarse-grained Diffusion for Metal-Organic Framework Design
  ☆45Updated last year
• 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
• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆41Updated 3 years ago
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated last year
• mouthful / ClofNet
  ☆23Updated last year
• lie-nn / lie-nn
  Tools for building equivariant polynomials on reductive Lie groups.
  ☆34Updated 2 years ago
• Dunni3 / FlowMol
  Mixed continous/categorical flow-matching model for de novo molecule generation.
  ☆111Updated this week
• senya-ashukha / simple-equivariant-gnn
  A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
  ☆131Updated 3 years ago