ASK-Berkeley / OM-TPSLinks
[ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) action
☆18Updated last month
Alternatives and similar repositories for OM-TPS
Users that are interested in OM-TPS are comparing it to the libraries listed below
Sorting:
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆24Updated 6 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated last year
- Flow-matching for coarse graining of miniproteins.☆18Updated 2 years ago
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated 3 months ago
- Denoising diffusion probabilistic models for replica exchange☆24Updated 3 years ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆56Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆88Updated 7 months ago
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆15Updated 3 weeks ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated last year
- Higher order equivariant graph neural networks for 3D point clouds☆42Updated 2 years ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 3 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆73Updated 2 years ago
- ☆27Updated last year
- Run OpenMM with forces provided by any Python program☆36Updated 8 months ago
- ☆31Updated 2 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆50Updated 2 years ago
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆19Updated 5 months ago
- A framework for training diffusion models with stable, self-consistent scores near the data distribution.☆26Updated last month
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆50Updated 5 months ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆55Updated 4 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 9 months ago
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆65Updated last year
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 3 years ago
- Flow matching for accelerated simulation of atomic transport☆13Updated 6 months ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Updated 2 years ago
- Repository of Quantum Datasets Publicly Available☆48Updated 2 months ago
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆23Updated 2 months ago
- Equivariant machine learning interatomic potentials in JAX.☆74Updated 4 months ago