amorehead / awesome-molecular-generationView external linksLinks
Awesome papers related to generative molecular modeling and design.
☆338Jul 20, 2025Updated 6 months ago
Alternatives and similar repositories for awesome-molecular-generation
Users that are interested in awesome-molecular-generation are comparing it to the libraries listed below
Sorting:
- List of Molecular and Material design using Generative AI and Deep Learning☆916Jan 27, 2026Updated 2 weeks ago
- A Euclidean diffusion model for structure-based drug design.☆485Jun 25, 2025Updated 7 months ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆321Jan 10, 2024Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆385Nov 16, 2023Updated 2 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆371Apr 17, 2024Updated last year
- ☆548Jul 10, 2022Updated 3 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Oct 21, 2022Updated 3 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆234Mar 10, 2023Updated 2 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆280Feb 10, 2024Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆232Aug 19, 2025Updated 5 months ago
- ☆12Nov 22, 2024Updated last year
- Benchmarks for generative chemistry☆495Feb 11, 2024Updated 2 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆317Jan 4, 2024Updated 2 years ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆180Dec 19, 2025Updated last month
- Neural Network Force Field based on PyTorch☆284Updated this week
- Awesome De novo drugs design papers☆92Nov 21, 2023Updated 2 years ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆229May 30, 2025Updated 8 months ago
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆186Dec 17, 2024Updated last year
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- De Novo Protein Design by Equivariantly Diffusing Oriented Residue Clouds☆184Apr 21, 2024Updated last year
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆424Jun 28, 2022Updated 3 years ago
- EigenFold: Generative Protein Structure Prediction with Diffusion Models☆180Apr 6, 2023Updated 2 years ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆403May 17, 2023Updated 2 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78May 11, 2025Updated 9 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆235Feb 5, 2026Updated last week
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆152Mar 16, 2023Updated 2 years ago
- GEOM: Energy-annotated molecular conformations☆240Apr 24, 2022Updated 3 years ago
- LLM for Drug Editing, ICLR 2024☆156May 28, 2024Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆474Feb 1, 2026Updated 2 weeks ago
- List of papers about Proteins Design using Deep Learning☆1,882Feb 7, 2026Updated last week
- Molecular Processing Made Easy.☆527Jun 10, 2024Updated last year
- ☆165Mar 14, 2024Updated last year
- ATOM3D: tasks on molecules in three dimensions☆318Mar 2, 2023Updated 2 years ago
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆536Jun 17, 2023Updated 2 years ago
- A collection of *fold* tools☆302Aug 8, 2025Updated 6 months ago