ShenAoAO / MoleSG
☆8Updated 11 months ago
Alternatives and similar repositories for MoleSG:
Users that are interested in MoleSG are comparing it to the libraries listed below
- ☆22Updated last year
- structure-based explanation methods☆22Updated 9 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆30Updated last year
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆19Updated 2 years ago
- The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".☆38Updated 2 months ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆33Updated 5 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆49Updated 3 weeks ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆34Updated 5 months ago
- GPCNDTA: prediction of drug-target binding affinity through cross-attention networks augmented with graph features and pharmacophores☆17Updated last month
- 3D_Molecular_Generation☆84Updated 2 months ago
- ☆29Updated 2 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆35Updated this week
- Obtain and organize all feasible fragmentation of molecular methods☆30Updated last year
- K-BERT for molecular property prediction.☆29Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆62Updated 10 months ago
- ☆9Updated 3 months ago
- ☆59Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆60Updated 2 months ago
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆18Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆65Updated 9 months ago
- Code for AAAI24 paper Text-Guided Molecule Generation with Diffusion Language Model☆18Updated 6 months ago
- ☆19Updated 5 months ago
- Papers about Structure-based Drug Design (SBDD)☆93Updated 2 months ago
- ☆15Updated last month
- Code for "FG-BERT: A Self-Supervised Molecular Representation Learning Method Based on Functional Groups"☆26Updated last year
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- ☆29Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆43Updated 6 months ago
- Retrosynthetic prediction with Atom Environments☆36Updated last year