jinhojsk515 / SPMMLinks
[Nat. Comm. 2024] Multimodal learning for chemical domain, with SMILES and properties.
☆40Updated 6 months ago
Alternatives and similar repositories for SPMM
Users that are interested in SPMM are comparing it to the libraries listed below
Sorting:
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆64Updated 11 months ago
- ☆44Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated 3 weeks ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆65Updated 7 months ago
- ☆27Updated 11 months ago
- Fragment-based Molecular Expansion☆20Updated last year
- a multi-property optimization method.☆33Updated 7 months ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆32Updated 2 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆67Updated 7 months ago
- my own studied materials and scripts☆51Updated 3 months ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆22Updated 4 months ago
- PIGNet source code☆52Updated 3 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆61Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆98Updated last year
- ☆64Updated last month
- ☆25Updated 9 months ago
- ☆34Updated 3 months ago
- Offical repository for the paper "Llamol: a dynamic multi-conditional generative transformer for de novo molecular design" (https://doi.o…☆27Updated last year
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆43Updated last year
- ☆34Updated last year
- ☆36Updated 3 months ago
- ☆78Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆72Updated last week
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆60Updated 4 months ago
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆12Updated last year
- ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.☆53Updated 4 months ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆46Updated 10 months ago