noegroup / ScoreMDLinks
A framework for training diffusion models with stable, self-consistent scores near the data distribution.
☆27Updated 2 months ago
Alternatives and similar repositories for ScoreMD
Users that are interested in ScoreMD are comparing it to the libraries listed below
Sorting:
- Flow-matching for coarse graining of miniproteins.☆19Updated 2 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆89Updated 8 months ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated 5 months ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆56Updated last year
- ☆14Updated last year
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆46Updated 10 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- The official repository of Uni-pKa☆79Updated 6 months ago
- Diffusion model for transition state prediction☆42Updated last year
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆55Updated 2 weeks ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated last month
- Generative backmapping of coarse-grained molecular systems using an equivariant graph neural network and flow-matching☆10Updated 2 weeks ago
- Run OpenMM with forces provided by any Python program☆37Updated 9 months ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆50Updated 3 months ago
- Multi-domain Distribution Learning for De Novo Drug Design☆116Updated last month
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆53Updated 4 months ago
- ☆27Updated last year
- ☆70Updated last year
- Convert coarse-grained protein structure to all-atom model☆43Updated 4 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 5 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last month
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆33Updated last week
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Updated last month
- Automated Adaptive Absolute alchemical Free Energy calculator☆108Updated 2 weeks ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆48Updated this week
- Benchmarking code accompanying the release of `bioemu`☆44Updated 2 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- Denoising diffusion probabilistic models for replica exchange☆24Updated 3 years ago
- Deep generative modeling of protein structural ensembles☆27Updated 2 weeks ago