graphcore-research / minimol
MiniMol is a 10M-parameters molecular fingerprinting model pre-trained on >3300 biological and quantum tasks
☆16Updated 6 months ago
Alternatives and similar repositories for minimol:
Users that are interested in minimol are comparing it to the libraries listed below
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆27Updated this week
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆29Updated 11 months ago
- Pose checks for 3D Structure-based Drug Design methods☆80Updated 5 months ago
- Send data to and from pymol from a remote server (e.g. a cluster running deep learning workflows)☆26Updated 2 months ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- ☆17Updated last year
- ☆60Updated last year
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆19Updated last year
- ☆42Updated 3 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆63Updated 4 months ago
- Fragment-based Molecular Expansion☆20Updated last year
- ☆38Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆40Updated 3 weeks ago
- A GFlowNet with a chemical synthesis action space.☆48Updated 2 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆31Updated last month
- Benchmarking deep learning models generating molecules in 3D☆16Updated 2 weeks ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆62Updated this week
- ☆39Updated last year
- Recursion's molecular foundation model☆44Updated 6 months ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆41Updated 5 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆24Updated last month
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 6 months ago
- ☆22Updated 8 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆44Updated 3 months ago
- A simple molecule fragmentation method.☆34Updated last year
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆16Updated last month
- Multi-domain Distribution Learning for De Novo Drug Design☆77Updated last month
- ☆31Updated 5 months ago
- Molecular Out-Of-Distribution☆37Updated last week
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆29Updated last year