ASK-Berkeley / OM-TPSLinks
[ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) action
☆26Updated 3 weeks ago
Alternatives and similar repositories for OM-TPS
Users that are interested in OM-TPS are comparing it to the libraries listed below
Sorting:
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆36Updated last year
- GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…☆12Updated last year
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- ☆14Updated 5 years ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆16Updated 2 years ago
- ☆23Updated 2 years ago
- Equivariant machine learning interatomic potentials in JAX.☆83Updated last week
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 4 years ago
- OpenMM plugin to interface with XTB☆19Updated 3 months ago
- N-Dimensional MD engine with symmetry group constraints written in C☆49Updated last year
- Higher order equivariant graph neural networks for 3D point clouds☆46Updated 2 years ago
- ☆22Updated 9 months ago
- Particle-mesh based calculations of long-range interactions in JAX☆23Updated last week
- ☆10Updated 2 years ago
- An implementation of SchNet in JAX and JAX-MD.☆17Updated 3 years ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆28Updated 11 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆51Updated 2 years ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆31Updated 3 years ago
- Training Neural Network potentials through customizable routines in JAX.☆62Updated 6 months ago
- Molecular mechanics systems and simulation data☆19Updated last year
- Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble☆12Updated last year
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Updated 10 months ago
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 4 years ago
- Robust NN MD simulator☆21Updated 2 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆29Updated 2 months ago
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Updated last year