[ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) action
☆26Mar 20, 2026Updated this week
Alternatives and similar repositories for OM-TPS
Users that are interested in OM-TPS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Markov State Models on the Muller potential: a MSMBuilder Tutorial☆12Mar 18, 2013Updated 13 years ago
- A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.☆20Sep 12, 2023Updated 2 years ago
- ☆49Jun 17, 2025Updated 9 months ago
- Tutorials for non-Markovian dynamic models (qMSM and IGME) to study protein dynamics.☆26Aug 15, 2024Updated last year
- asyncmd is a library to write concurrent code to run and analyze molecular dynamics simulations using pythons async/await syntax. Computa…☆20Dec 15, 2025Updated 3 months ago
- The Superposition of Diffusion Models Using the Itô Density Estimator☆53Mar 20, 2025Updated last year
- [ICML'25] The Price of Freedom: Exploring Expressivity and Runtime Tradeoffs in Equivariant Tensor Products☆18Jul 16, 2025Updated 8 months ago
- ☆25Feb 23, 2026Updated last month
- Taxonomy of Benchmarks in Graph Representation Learning☆21Dec 1, 2022Updated 3 years ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆16Nov 20, 2025Updated 4 months ago
- ASE calculator wrapper for g-xTB☆25Jul 4, 2025Updated 8 months ago
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆19Nov 16, 2025Updated 4 months ago
- Adaptive numerical solution of Kadanoff-Baym equations☆30Mar 17, 2024Updated 2 years ago
- Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble☆12Jul 12, 2024Updated last year
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆25Apr 17, 2025Updated 11 months ago
- Collection of tools for the manipulation of Fermionic Gaussian States☆29Nov 21, 2023Updated 2 years ago
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆57Mar 26, 2025Updated 11 months ago
- ☆16Jan 22, 2026Updated 2 months ago
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆43May 15, 2024Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 8 months ago
- Geometric super-resolution for molecular geometries☆42Jun 15, 2022Updated 3 years ago
- Calculating paramagnetic NMR effects in proteins☆10May 20, 2022Updated 3 years ago
- A Julia package for consensus-based optimisation☆16Mar 9, 2026Updated 2 weeks ago
- A fully featured ASE calculator for xTB☆24Oct 21, 2024Updated last year
- DyNoPy☆11Sep 5, 2024Updated last year
- ☆14Feb 28, 2022Updated 4 years ago
- A package to create, visualize, and analysis PDB-derived pseudo-ensembles.☆10Jan 7, 2026Updated 2 months ago
- Learning Molecular Dynamics with Simple Language Model built upon Long Short-Term Memory Neural Network☆44Jun 23, 2022Updated 3 years ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆28Feb 24, 2025Updated last year
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆27Sep 19, 2025Updated 6 months ago
- ☆11Apr 22, 2025Updated 11 months ago
- Batched Energy-Entropy acquisition for Bayesian Optimization (NeurIPS 2024)☆10Jan 6, 2025Updated last year
- Comparison of principal components analysis with diffusion maps on toy data sets and a molecular simulation trajectory☆17Feb 1, 2017Updated 9 years ago
- ☆12May 30, 2025Updated 9 months ago
- Supplementary materials for the paper: Benchmarking the Parallel 1D Heat Equation Solver in Chapel, Charm++, C++, HPX, Go, Julia, Python,…☆15Sep 5, 2024Updated last year
- React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …☆41Aug 25, 2025Updated 6 months ago
- Training Neural Network potentials through customizable routines in JAX.☆64Feb 10, 2026Updated last month
- Feynman-Kac steering for controllable protein diffusion☆31Jan 14, 2026Updated 2 months ago
- Conformational sampling for highly flexible proteins☆15Jan 31, 2025Updated last year