wenhao-gao / mol_optLinks
☆216Updated 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:
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆264Updated last year
- GEOM: Energy-annotated molecular conformations☆228Updated 3 years ago
- Baselines models for GuacaMol benchmarks☆141Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆155Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆315Updated last year
- ☆156Updated 2 years ago
- ☆161Updated last year
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆152Updated 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…☆168Updated 2 years ago
- ☆167Updated 3 years ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆168Updated last year
- Papers about Structure-based Drug Design (SBDD)☆118Updated 7 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆92Updated 2 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆276Updated last year
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆126Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆191Updated 2 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆137Updated 2 years ago
- A GFlowNet with a chemical synthesis action space.☆76Updated 5 months ago
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆55Updated 6 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆122Updated last year
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆210Updated last month
- Awesome De novo drugs design papers☆88Updated last year
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆342Updated last year
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆79Updated 11 months ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆65Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- List of Geometric GNNs for 3D atomic systems☆113Updated last year
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆169Updated 3 years ago
- Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language☆98Updated 10 months ago
- Trained caffe models☆93Updated last year