LarsHoldijk / SOCTransitionPathsLinks
☆32Updated 3 years ago
Alternatives and similar repositories for SOCTransitionPaths
Users that are interested in SOCTransitionPaths are comparing it to the libraries listed below
Sorting:
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆38Updated 6 months ago
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆51Updated 5 months ago
- SE(3) Equivariant Augmented Coupling Flows. NeurIPS 2023.☆24Updated last year
- [ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) act…☆18Updated 2 months ago
- Higher order equivariant graph neural networks for 3D point clouds☆44Updated 2 years ago
- ☆59Updated 3 years ago
- ☆11Updated last year
- E(3) Steerable Graph Neural Network☆122Updated 2 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆72Updated 2 years ago
- Boltzmann Generators and Normalizing Flows in PyTorch☆175Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆112Updated 10 months ago
- Tools for building equivariant polynomials on reductive Lie groups.☆35Updated 2 years ago
- Steerable E(3) GNN in jax☆24Updated last year
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆26Updated 6 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆50Updated 2 years ago
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆108Updated 5 months ago
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆66Updated last year
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- ☆33Updated 7 months ago
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆16Updated last week
- Deep Supervised Graph Partitioning Model☆14Updated 4 years ago
- ☆88Updated 3 years ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆56Updated last year
- ☆23Updated last year
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆34Updated last year
- ☆22Updated 4 months ago
- Equivariant machine learning interatomic potentials in JAX.☆75Updated 4 months ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Molecular mechanics systems and simulation data☆17Updated last year
- Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…☆30Updated last year