Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation
☆52Nov 11, 2023Updated 2 years ago
Alternatives and similar repositories for JODO
Users that are interested in JODO are comparing it to the libraries listed below
Sorting:
- Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation☆36Jun 11, 2023Updated 2 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆50Jul 17, 2023Updated 2 years ago
- Geometric Latent Diffusion Models for 3D Molecule Generation☆271Jun 9, 2023Updated 2 years ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆230May 30, 2025Updated 9 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆86Jul 23, 2024Updated last year
- MDM☆56Feb 9, 2024Updated 2 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆323Jan 10, 2024Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Dec 6, 2024Updated last year
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆14Mar 14, 2025Updated 11 months ago
- Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion☆59May 6, 2024Updated last year
- ☆549Jul 10, 2022Updated 3 years ago
- ☆18Aug 5, 2023Updated 2 years ago
- [AAAI'24] DiSCO: Diffusion Schrödinger Bridge for Molecular Conformer Optimization☆18Jul 25, 2024Updated last year
- Diffusion-based molecule conformer generation☆46Apr 22, 2024Updated last year
- ☆19May 15, 2023Updated 2 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆55Sep 6, 2024Updated last year
- A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.☆23Dec 9, 2023Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Oct 21, 2022Updated 3 years ago
- ☆37Feb 14, 2022Updated 4 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 5 months ago
- Structure-based drug design based on Retrieval Augmented Generation☆26Nov 7, 2025Updated 3 months ago
- ☆22Jan 5, 2025Updated last year
- A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.☆22Aug 9, 2022Updated 3 years ago
- MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation☆112Sep 18, 2024Updated last year
- A Euclidean diffusion model for structure-based drug design.☆486Jun 25, 2025Updated 8 months ago
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆41May 30, 2024Updated last year
- Workshops on Computational Biology organized by our lab☆10Mar 25, 2024Updated last year
- App for serotonergic targets☆12Jan 8, 2026Updated last month
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆59Jun 4, 2024Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆27Apr 6, 2022Updated 3 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- ☆24Jul 5, 2023Updated 2 years ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆229Dec 29, 2023Updated 2 years ago
- Awesome papers related to generative molecular modeling and design.☆341Jul 20, 2025Updated 7 months ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Interpretable PROTAC degradation prediction with structure-informed deep ternary attention framework☆12Oct 6, 2025Updated 5 months ago
- ☆11Jan 21, 2019Updated 7 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago