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 2 months ago
• smsharma / eqnn-jax
  Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.
  ☆34Updated 3 months ago
• tiwarylab / DDPM_REMD
  Denoising diffusion probabilistic models for replica exchange
  ☆23Updated 3 years ago
• noegroup / bgmol
  Molecular mechanics systems and simulation data
  ☆16Updated last year
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆48Updated last year
• 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
• lollcat / se3-augmented-coupling-flows
  SE(3) Equivariant Augmented Coupling Flows. NeurIPS 2023.
  ☆24Updated last year
• ACEsuit / mace-layer
  Higher order equivariant graph neural networks for 3D point clouds
  ☆39Updated last year
• vict0rsch / faenet
  ☆34Updated 3 months ago
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆72Updated last month
• noegroup / rigid-flows
  ☆11Updated last year
• wwang2 / Coarse-Graining-Auto-encoders
  ☆40Updated 3 years ago
• prescient-design / e3tools
  Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0
  ☆14Updated last week
• lsj2408 / Gaunt-Tensor-Product
  [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…
  ☆61Updated 7 months ago
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆27Updated 2 weeks ago
• atomicarchitects / symphony
  [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation
  ☆21Updated 3 months ago
• VincentStimper / boltzmann-generators
  Implementation of methods to sample from Boltzmann distributions
  ☆19Updated 2 years ago
• gerkone / segnn-jax
  Steerable E(3) GNN in jax
  ☆24Updated last year
• jarridrb / DEM
  Code for the paper Iterated Denoising Energy Matching for Sampling from Boltzmann Densities.
  ☆55Updated last month
• yuyangw / Denoise-Pretrain-ML-Potential
  Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…
  ☆13Updated last year
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆18Updated 2 years ago
• noegroup / flowm
  Flow-matching for coarse graining of miniproteins.
  ☆18Updated 2 years ago
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated last year
• lie-nn / lie-nn
  Tools for building equivariant polynomials on reductive Lie groups.
  ☆32Updated last year
• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆40Updated 2 years ago
• vgsatorras / en_flows
  ☆59Updated 3 years ago
• fabiannagel / schnax
  An implementation of SchNet in JAX and JAX-MD.
  ☆17Updated 3 years ago
• mouthful / ClofNet
  ☆23Updated last year
• Ryan-Rhys / FlowMO
  Library for training Gaussian Processes on Molecules
  ☆36Updated 3 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆45Updated 3 years ago