IBM / QMOLinks
Code and data for QMO https://arxiv.org/abs/2011.01921
☆35Updated 3 years ago
Alternatives and similar repositories for QMO
Users that are interested in QMO are comparing it to the libraries listed below
Sorting:
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- ☆90Updated 2 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆34Updated 2 years ago
- ☆74Updated 2 years ago
- generative model for drug discovery☆59Updated last year
- ☆57Updated 2 years ago
- ☆67Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆65Updated 7 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆63Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆66Updated 4 months ago
- ☆37Updated 4 years ago
- Generative model for molecular distance geometry☆39Updated 2 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆53Updated 3 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- ☆49Updated 4 years ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- Awesome De novo drugs design papers☆88Updated last year
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆64Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆79Updated last year
- Trained caffe models☆93Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆68Updated last year
- ☆64Updated last month