calvin-zcx / moflow
MoFlow: an invertible flow model for generating molecular graphs
☆135Updated 2 years ago
Alternatives and similar repositories for moflow:
Users that are interested in moflow are comparing it to the libraries listed below
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆150Updated 2 years ago
- ☆166Updated 3 years ago
- ☆65Updated 3 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆165Updated 3 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆91Updated 2 years ago
- GEOM: Energy-annotated molecular conformations☆221Updated 3 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆188Updated 2 years ago
- Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)☆170Updated 6 years ago
- ☆68Updated 2 years ago
- ☆54Updated 3 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆128Updated 7 months ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆116Updated last year
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆260Updated last year
- Baselines models for GuacaMol benchmarks☆138Updated last year
- 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
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆123Updated 2 years ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆40Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- Papers about Structure-based Drug Design (SBDD)☆111Updated 4 months ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 3 years ago
- Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"☆121Updated last year
- ☆182Updated 2 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆98Updated 4 years ago
- generative model for drug discovery☆59Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆118Updated 11 months ago
- ☆158Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆52Updated 9 months ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆256Updated last year
- ☆53Updated 2 years ago
- GraphNVP: An Invertible Flow Model for Generating Molecular Graphs☆92Updated 2 years ago