wenhao-gao / mol_optLinks
☆219Updated last year
Alternatives and similar repositories for mol_opt
Users that are interested in mol_opt are comparing it to the libraries listed below
Sorting:
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆158Updated 2 years ago
- GEOM: Energy-annotated molecular conformations☆230Updated 3 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆268Updated last year
- Baselines models for GuacaMol benchmarks☆142Updated last year
- Papers about Structure-based Drug Design (SBDD)☆124Updated 2 weeks ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆286Updated last year
- ☆160Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆96Updated 2 years ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆169Updated last year
- MoFlow: an invertible flow model for generating molecular graphs☆143Updated 2 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆154Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆342Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆124Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆193Updated 2 years ago
- A GFlowNet with a chemical synthesis action space.☆88Updated 7 months ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆132Updated 2 years ago
- ☆170Updated 3 years ago
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆56Updated 8 months ago
- FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…☆169Updated 2 years ago
- List of Geometric GNNs for 3D atomic systems☆115Updated last year
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆42Updated last year
- ☆161Updated last year
- Awesome De novo drugs design papers☆90Updated last year
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆350Updated last year
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆39Updated last year
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆169Updated 3 years ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆213Updated 3 months ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆293Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆109Updated 2 years ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆71Updated last year