bowen-gao / DrugCLIP
[NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening
☆69Updated 6 months ago
Related projects ⓘ
Alternatives and complementary repositories for DrugCLIP
- An awesome & curated list of docking papers☆78Updated this week
- This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.☆87Updated last year
- Papers about Structure-based Drug Design (SBDD)☆85Updated 2 weeks ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆82Updated 5 months ago
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆24Updated 2 months ago
- ☆109Updated 3 weeks ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆61Updated 7 months ago
- Rotamer Density Estimator is an Unsupervised Learner of the Effect of Mutations on Protein-Protein Interaction (ICLR 2023)☆53Updated 5 months ago
- This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"☆93Updated 7 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆42Updated last year
- ☆105Updated last year
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆79Updated last year
- Diffusion model based protein-ligand flexible docking method☆91Updated 3 weeks ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆40Updated 3 months ago
- ☆62Updated last year
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆75Updated 11 months ago
- Code implementation of "Diffusion probabilistic modeling of protein backbones in 3D for the motif-scaffolding problem" https://arxiv.org/…☆67Updated last year
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆219Updated 10 months ago
- Comprehensive benchmarking of protein-ligand structure generation methods (ICML 2024 AI4Science)☆85Updated this week
- ☆75Updated last month
- ☆48Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆167Updated 7 months ago
- Full-Atom Peptide Design based on Multi-modal Flow Matching (ICML 2024)☆47Updated last month
- ☆93Updated 3 months ago
- Multi-Scale Representation Learning on Proteins (NeurIPS 2021)☆47Updated last year
- 3D_Molecular_Generation☆79Updated last year
- Geometry Deep Learning for Drug Discovery and Life Science☆58Updated 6 months ago
- ☆57Updated 5 months ago
- Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"☆74Updated last month
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆58Updated 3 months ago