apple / ml-mcf
β24Updated last month
Related projects β
Alternatives and complementary repositories for ml-mcf
- A GFlowNet with a chemical synthesis action space.β35Updated last week
- π₯ PyTorch implementation of GNINA scoring function for molecular dockingβ59Updated last month
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamicsβ74Updated last year
- Diffusion-based molecule conformer generationβ38Updated 7 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.β31Updated 9 months ago
- β52Updated last year
- Molecular Out-Of-Distributionβ35Updated 9 months ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding β¦β88Updated 3 months ago
- Sire Molecular Simulations Frameworkβ42Updated this week
- The Chemical Data Processing Toolkitβ75Updated this week
- Geometric super-resolution for molecular geometriesβ38Updated 2 years ago
- Generative modeling of molecular dynamics trajectoriesβ107Updated last week
- An interoperable Python framework for biomolecular simulation.β82Updated this week
- Molecular Set Representation Learningβ45Updated last week
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forcβ¦β51Updated 6 months ago
- Pose checks for 3D Structure-based Drug Design methodsβ73Updated 3 weeks ago
- β65Updated 3 months ago
- β77Updated 8 months ago
- a curated list of resources for everyone interested in learning about digital chemistryβ20Updated last month
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attentionβ49Updated last month
- Enable cheminformatics and quantum chemistryβ72Updated 10 months ago
- [TMLR 2023] Training and simulating MD with ML force fieldsβ103Updated 3 weeks ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.β35Updated last week
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generationβ58Updated this week
- Protein-Ligand Benchmark Dataset for Free Energy Calculationsβ150Updated 3 months ago
- A comprehensive toolkit for predicting free energiesβ49Updated last week
- A single model for all your molecular design tasksβ86Updated 2 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.β61Updated last year
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)β44Updated last month
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packingβ75Updated 11 months ago