graphcore-research / minimolLinks
MiniMol is a 10M-parameters molecular fingerprinting model pre-trained on >3300 biological and quantum tasks
☆37Updated 8 months ago
Alternatives and similar repositories for minimol
Users that are interested in minimol are comparing it to the libraries listed below
Sorting:
- Pose checks for 3D Structure-based Drug Design methods☆93Updated last year
- Recursion's molecular foundation model☆66Updated 8 months ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆57Updated last month
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆54Updated 7 months ago
- ☆73Updated last year
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆104Updated last year
- Atom-in-SMILES tokenizer for SMILES strings.☆42Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Updated last year
- ☆34Updated last year
- ☆61Updated 6 months ago
- Fragment-based Molecular Expansion☆27Updated 2 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆58Updated 3 weeks ago
- ☆21Updated last year
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆88Updated last week
- Multi-Scale Representation Learning on Proteins (NeurIPS 2021)☆49Updated 2 years ago
- ☆80Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆73Updated 11 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆52Updated 2 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆70Updated 8 months ago
- ☆73Updated 2 years ago
- A GFlowNet with a chemical synthesis action space.☆114Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆72Updated last year
- A benchmark for 3D biomolecular structure prediction models☆69Updated 8 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆73Updated 10 months ago
- ☆34Updated last year
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆105Updated last year
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆16Updated last year
- BARTSmiles, generative masked language model for molecular representations☆35Updated 2 years ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆31Updated 3 months ago