noegroup / ScoreMDLinks
A framework for training energy-based diffusion models with stable, self-consistent scores near the data distribution.
☆59Updated last week
Alternatives and similar repositories for ScoreMD
Users that are interested in ScoreMD are comparing it to the libraries listed below
Sorting:
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆52Updated 4 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆90Updated 9 months ago
- ☆69Updated last year
- Benchmarking code accompanying the release of `bioemu`☆47Updated 2 weeks ago
- Multi-domain Distribution Learning for De Novo Drug Design☆124Updated 2 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆82Updated 2 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆59Updated last month
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆49Updated 11 months ago
- A benchmark for 3D biomolecular structure prediction models☆67Updated 6 months ago
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆64Updated last month
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆49Updated last month
- Pose checks for 3D Structure-based Drug Design methods☆92Updated last year
- Convert coarse-grained protein structure to all-atom model☆46Updated 5 months ago
- ☆76Updated 3 weeks ago
- The official repository of Uni-pKa☆84Updated 7 months ago
- ☆78Updated last year
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆115Updated 2 months ago
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆88Updated last year
- ☆87Updated last year
- ☆57Updated 4 months ago
- The public versio☆67Updated 2 years ago
- Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)☆79Updated last year
- A Score-Only Adaptation of AlphaFold3 for Biomolecular Structure Evaluation☆77Updated 3 months ago
- POLYGON VAE For de novo Polypharmacology☆40Updated 8 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 11 months ago
- Generate intrinsically disordered peptide conformations via machine learning☆24Updated last year
- A GFlowNet with a chemical synthesis action space.☆99Updated 9 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆113Updated 3 weeks ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- Fragment-based Molecular Expansion☆24Updated last year