nyu-dl / dl4chem-mgmLinks
☆67Updated 3 years ago
Alternatives and similar repositories for dl4chem-mgm
Users that are interested in dl4chem-mgm are comparing it to the libraries listed below
Sorting:
- Mol-CycleGAN - a generative model for molecular optimization☆76Updated 6 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆79Updated 2 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 3 years ago
- Baselines models for GuacaMol benchmarks☆141Updated last year
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆65Updated 4 years ago
- ☆74Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- generative model for drug discovery☆63Updated 3 weeks ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆46Updated 4 years ago
- ☆63Updated 6 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated 11 months ago
- ☆91Updated 2 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆129Updated 2 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- G-SchNet - a generative model for 3d molecular structures☆141Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆103Updated 3 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated 2 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆99Updated 4 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆53Updated 2 years ago
- ☆161Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- ☆21Updated 3 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆81Updated 5 years ago
- Fréchet ChemNet Distance: A quality measure for generative models for molecules☆84Updated last year