nyu-dl / dl4chem-geometryLinks
☆63Updated 6 years ago
Alternatives and similar repositories for dl4chem-geometry
Users that are interested in dl4chem-geometry are comparing it to the libraries listed below
Sorting:
- ☆69Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆47Updated 4 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆80Updated 2 years ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- ☆49Updated 8 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Updated 5 years ago
- ☆31Updated 7 years ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆65Updated last year
- ☆50Updated last year
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆47Updated last year
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 5 years ago
- ☆76Updated 3 years ago
- ☆28Updated 3 years ago
- Fréchet ChemNet Distance: A quality measure for generative models for molecules☆85Updated last year
- Fréchet ChemNet Distance on PyTorch☆53Updated 6 years ago
- An experimental repo for experimenting with PyTorch models☆36Updated 2 years ago
- ☆59Updated 7 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Updated 6 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆64Updated 3 years ago
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019☆56Updated 6 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆131Updated last year
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Updated 3 years ago
- Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6☆33Updated 3 years ago
- ☆94Updated 2 years ago
- Core code for the paper "A Generative Model For Electron Paths" (https://openreview.net/forum?id=r1x4BnCqKX).☆18Updated 6 years ago
- Recurrent Geometric Network in Pytorch☆28Updated 5 years ago