lmqfly / Geometry-Deep-Learning-for-Drug-DiscoveryLinks
Geometry Deep Learning for Drug Discovery and Life Science
☆72Updated last year
Alternatives and similar repositories for Geometry-Deep-Learning-for-Drug-Discovery
Users that are interested in Geometry-Deep-Learning-for-Drug-Discovery are comparing it to the libraries listed below
Sorting:
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆71Updated last year
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆125Updated last month
- ☆147Updated 6 months ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- my own studied materials and scripts☆59Updated 2 weeks ago
- Papers about Structure-based Drug Design (SBDD)☆139Updated 5 months ago
- Multi-Scale Representation Learning on Proteins (NeurIPS 2021)☆49Updated 2 years ago
- ☆59Updated last year
- ☆82Updated 2 years ago
- MGA☆44Updated 5 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆205Updated 11 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- ☆40Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆82Updated last year
- structure-based explanation methods☆29Updated last year
- 3D_Molecular_Generation☆105Updated last year
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆111Updated 2 years ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆107Updated last week
- An awesome & curated list of docking papers☆125Updated last month
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆68Updated 2 years ago
- Awesome De novo drugs design papers☆90Updated 2 years ago
- ☆62Updated 3 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated 2 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆71Updated last year
- a multi-property optimization method.☆32Updated last year
- Diffusion model based protein-ligand flexible docking method☆117Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆178Updated last week
- Molecule Optimization via Fragment-based Generative Models☆43Updated 2 years ago
- This repository contains the code for the work on protein-ligand interaction with GNNs and XAI☆36Updated 2 years ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆41Updated last year