noegroup / ScoreMDLinks
A framework for training energy-based diffusion models for sampling and energy estimation.
☆90Updated 2 months ago
Alternatives and similar repositories for ScoreMD
Users that are interested in ScoreMD are comparing it to the libraries listed below
Sorting:
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆91Updated last year
- Multi-domain Distribution Learning for De Novo Drug Design☆139Updated 2 weeks ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆54Updated 7 months ago
- Benchmarking code accompanying the release of `bioemu`☆54Updated 2 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆60Updated last week
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆57Updated last month
- ☆70Updated last year
- Convert coarse-grained protein structure to all-atom model☆50Updated 8 months ago
- ☆61Updated 6 months ago
- Neural relational inference for molecular dynamics simulations☆58Updated 2 years ago
- Flow-matching for coarse graining of miniproteins.☆19Updated 3 years ago
- Integrated physics-based and ligand-based modeling.☆69Updated 3 months ago
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆89Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆88Updated last week
- The official repository of Uni-pKa☆92Updated 10 months ago
- Generate intrinsically disordered peptide conformations via machine learning☆24Updated last year
- ☆80Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆58Updated 3 weeks ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆126Updated 5 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆114Updated 2 weeks ago
- ☆32Updated 2 years ago
- A GFlowNet with a chemical synthesis action space.☆114Updated last year
- Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)☆81Updated last year
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆52Updated 2 months ago
- protein conformational spaces meet machine learning☆50Updated last month
- Generative modeling of molecular dynamics trajectories☆193Updated 2 months ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆59Updated last year
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆20Updated 9 months ago
- The public versio☆82Updated 2 years ago
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆76Updated 2 months ago