HongxinXiang / IEMLinks
An Image-enhanced Molecular Graph Representation Learning Framework (IJCAI 2024)
☆14Updated 5 months ago
Alternatives and similar repositories for IEM
Users that are interested in IEM are comparing it to the libraries listed below
Sorting:
- structure-based explanation methods☆26Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆67Updated this week
- Obtain and organize all feasible fragmentation of molecular methods☆31Updated last year
- ☆33Updated last month
- ☆12Updated last year
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆12Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆31Updated this week
- ☆27Updated last year
- ☆15Updated 3 years ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- ☆24Updated 2 years ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆13Updated 9 months ago
- a multi-property optimization method.☆33Updated 5 months ago
- ☆25Updated 11 months ago
- ☆14Updated last year
- ☆18Updated 5 months ago
- A Multi-modal System for Automated Mining of Protein-Ligand Bioactivity Data from Literature☆44Updated 3 weeks ago
- ☆22Updated last year
- ☆33Updated last year
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆22Updated 3 weeks ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆19Updated 7 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆61Updated last year
- ☆55Updated last year
- ☆15Updated 2 years ago
- A Molecular Video-derived Foundation Model for Scientific Drug Discovery (Nature Communications 2024)☆16Updated 5 months ago
- ☆17Updated 2 years ago
- ☆41Updated last year
- ☆43Updated last year
- Official implementation for paper: A foundation model for protein-ligand affinity prediction through Jointly optimizing virtual screening…☆18Updated last week