YuanchenBei / Awesome-Deep-Graph-Learning-for-Drug-Discovery
A curated list of papers on deep graph learning for drug discovery (DGL4DD).
☆13Updated last year
Related projects: ⓘ
- Code for AAAI24 paper Text-Guided Molecule Generation with Diffusion Language Model☆10Updated last month
- The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".☆24Updated 3 months ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆97Updated last year
- ☆18Updated last year
- List of Geometric GNNs for 3D atomic systems☆92Updated 6 months ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆40Updated last year
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆81Updated this week
- Official implementation of pre-training via denoising for TorchMD-NET☆87Updated last year
- Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation☆31Updated last year
- InstructMol: Multi-Modal Integration for Building a Versatile and Reliable Molecular Assistant in Drug Discovery☆36Updated 5 months ago
- Papers about Structure-based Drug Design (SBDD)☆75Updated 2 weeks ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆36Updated last month
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆206Updated 8 months ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆70Updated 3 months ago
- ☆28Updated 7 months ago
- The PyTorch implementation of MoMu, described in "Natural Language-informed Modeling of Molecule Graphs".☆20Updated last year
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆21Updated 3 months ago
- [BIB 2023] Official implementation of "R2-DDI: Relation-aware Feature Refinement for Drug-drug Interaction Prediction".☆13Updated 6 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆40Updated last year
- ☆89Updated last month
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆35Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆59Updated 5 months ago
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆17Updated 2 years ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆30Updated 5 months ago
- The official implementation of dual-view molecule pre-training.☆37Updated 2 years ago
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆24Updated 4 months ago
- ☆130Updated last year
- Code for AAAI 2024 paper "PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein In…☆24Updated 6 months ago
- Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"☆59Updated last month
- Molecular Hypergraph Neural Network☆28Updated last month