wenhao-gao / mol_optLinks
☆224Updated 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:
- GEOM: Energy-annotated molecular conformations☆236Updated 3 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆161Updated 3 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆97Updated 2 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆274Updated last year
- Baselines models for GuacaMol benchmarks☆143Updated last year
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆170Updated 2 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆146Updated 2 years ago
- ☆170Updated 3 years 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
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆157Updated 3 years ago
- Papers about Structure-based Drug Design (SBDD)☆132Updated 2 months ago
- A GFlowNet with a chemical synthesis action space.☆99Updated 9 months ago
- List of Geometric GNNs for 3D atomic systems☆119Updated last year
- Trained caffe models☆95Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆128Updated last year
- ☆162Updated 2 years ago
- ☆163Updated last year
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆133Updated 2 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…☆57Updated 10 months ago
- Official repository for MolCRAFT series☆131Updated 2 weeks ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆75Updated last year
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆39Updated last year
- Awesome De novo drugs design papers☆90Updated last year
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆169Updated 4 years ago
- Pose checks for 3D Structure-based Drug Design methods☆92Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆200Updated 2 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆49Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆357Updated 2 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆300Updated last year
- generative model for drug discovery☆64Updated 3 weeks ago