wengong-jin / multiobj-rationaleLinks
Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
☆165Updated 3 years ago
Alternatives and similar repositories for multiobj-rationale
Users that are interested in multiobj-rationale are comparing it to the libraries listed below
Sorting:
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆134Updated 3 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆146Updated 2 years ago
- ☆171Updated 3 years ago
- Baselines models for GuacaMol benchmarks☆144Updated last year
- ☆188Updated 2 years ago
- ☆64Updated 4 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated last year
- Papers about Structure-based Drug Design (SBDD)☆136Updated 3 months ago
- ☆226Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆180Updated 2 years ago
- ☆165Updated last year
- GEOM: Energy-annotated molecular conformations☆236Updated 3 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆201Updated 10 months ago
- ☆164Updated 2 years ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆171Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆200Updated 2 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Updated 7 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆208Updated 3 years ago
- ☆86Updated 7 years ago
- MCMG_V1☆76Updated 3 years ago
- ☆67Updated 5 years ago
- Awesome De novo drugs design papers☆90Updated 2 years ago
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆57Updated 11 months ago
- ☆69Updated 3 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆160Updated 7 years ago
- Template-free prediction of organic reaction outcomes☆160Updated 6 years ago
- Trained caffe models☆97Updated 2 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆171Updated 4 years ago