recursionpharma / mole_publicLinks
Recursion's molecular foundation model
β65Updated 7 months ago
Alternatives and similar repositories for mole_public
Users that are interested in mole_public are comparing it to the libraries listed below
Sorting:
- CheMeleon Descriptor-based Foundation Modelβ100Updated last week
- π₯ PyTorch implementation of GNINA scoring function for molecular dockingβ72Updated 10 months ago
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learningβ45Updated last year
- SELFormer: Molecular Representation Learning via SELFIES Language Modelsβ104Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oraβ¦β84Updated last month
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.β73Updated 9 months ago
- Kinaseβdrug binding prediction with calibrated uncertainty quantificationβ23Updated last year
- Fast and accurate molecular docking with an AI pose scoring functionβ42Updated last year
- β53Updated last year
- β99Updated last year
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)β54Updated 7 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)β85Updated 6 months ago
- Integrated physics-based and ligand-based modeling.β69Updated 2 months ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligandsβ32Updated last year
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.β73Updated 4 months ago
- substructure search in large combinatorial spaces using openchemlibβ22Updated 3 weeks ago
- The graph-convolutional neural network for pka predictionβ92Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"β67Updated last year
- A foundational package for molecular predictive modellingβ94Updated last year
- Fragment-based Molecular Expansionβ27Updated 2 years ago
- β41Updated 6 months ago
- β51Updated 9 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)β50Updated last month
- A benchmark for 3D biomolecular structure prediction modelsβ67Updated 8 months ago
- Awesome De novo drugs design papersβ90Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mappingβ46Updated 7 months ago
- β72Updated last year
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequencesβ45Updated last month
- β41Updated 9 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.β43Updated last year