amorehead / awesome-molecular-generationLinks
Awesome papers related to generative molecular modeling and design.
☆336Updated 3 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:
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆356Updated last year
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆296Updated last year
- A Euclidean diffusion model for structure-based drug design.☆463Updated 4 months ago
- GEOM: Energy-annotated molecular conformations☆235Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆352Updated last year
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆217Updated 5 months ago
- ☆275Updated 6 months ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆272Updated last year
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆308Updated last year
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆307Updated 2 years ago
- Repository for MolFormer☆356Updated last month
- ☆222Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆196Updated 2 years ago
- Plausibility checks for generated molecule poses.☆336Updated 2 weeks ago
- GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)☆301Updated 4 months ago
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆490Updated last week
- Protein Ligand INteraction Dataset and Evaluation Resource☆254Updated 4 months ago
- Papers about Structure-based Drug Design (SBDD)☆127Updated last month
- ☆164Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆195Updated 8 months ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆522Updated 8 months ago
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- ☆162Updated 2 years ago
- Training neural network potentials☆442Updated last month
- Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models …☆254Updated 6 months ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆200Updated 3 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆299Updated last year
- List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fie…☆257Updated last week
- ATOM3D: tasks on molecules in three dimensions☆313Updated 2 years ago
- ✌🏻 Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models for Protein Structures (NeurIPS 2022)☆347Updated 2 years ago