LarsHoldijk / SOCTransitionPaths
☆27Updated 2 years ago
Alternatives and similar repositories for SOCTransitionPaths:
Users that are interested in SOCTransitionPaths are comparing it to the libraries listed below
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆45Updated this week
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆45Updated last year
- ☆60Updated 2 years ago
- Higher order equivariant graph neural networks for 3D point clouds☆35Updated last year
- SE(3) Equivariant Augmented Coupling Flows. NeurIPS 2023.☆25Updated 10 months ago
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆30Updated last week
- ☆33Updated this week
- Molecular mechanics systems and simulation data☆15Updated 8 months ago
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆56Updated 8 months ago
- ☆40Updated 3 years ago
- [TMLR 2023] Training and simulating MD with ML force fields☆108Updated 3 months ago
- Equivariant machine learning interatomic potentials in JAX.☆69Updated last year
- Geometric super-resolution for molecular geometries☆39Updated 2 years ago
- Denoising diffusion probabilistic models for replica exchange☆23Updated 2 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆67Updated last year
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆13Updated last year
- Codebase for Cormorant Neural Networks☆60Updated 2 years ago
- Boltzmann Generators and Normalizing Flows in PyTorch☆159Updated last year
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- Code for the paper Iterated Denoising Energy Matching for Sampling from Boltzmann Densities.☆46Updated 2 weeks ago
- ☆21Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆43Updated 3 years ago
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆108Updated 3 months ago
- ☆26Updated 11 months ago
- Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the b…☆17Updated 4 months ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆93Updated last week
- ☆86Updated 3 years ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆57Updated 3 months ago
- Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)☆68Updated 8 months ago
- A GFlowNet with a chemical synthesis action space.☆44Updated 2 weeks ago