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:
- ☆171Updated 3 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆146Updated 2 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆134Updated 3 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated last year
- Baselines models for GuacaMol benchmarks☆145Updated last year
- ☆65Updated 4 years ago
- Papers about Structure-based Drug Design (SBDD)☆138Updated 4 months ago
- ☆189Updated 2 years ago
- Junctional Tree Variational Auto-encoder☆27Updated 5 years ago
- ☆165Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆181Updated 2 years ago
- Awesome De novo drugs design papers☆90Updated 2 years ago
- GEOM: Energy-annotated molecular conformations☆236Updated 3 years ago
- ☆227Updated last year
- 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 tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆204Updated 11 months ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Updated 7 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆58Updated 2 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆209Updated 3 years ago
- ☆86Updated 7 years ago
- ☆167Updated 2 years ago
- ☆69Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆200Updated 2 years ago
- MCMG_V1☆76Updated 3 years ago
- ☆67Updated 5 years ago
- Chemical-Reaction-Aware Molecule Representation Learning☆83Updated 3 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆171Updated 4 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆131Updated last year
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆160Updated 7 years ago