wengong-jin / multiobj-rationaleLinks
Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
☆161Updated 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:
- MoFlow: an invertible flow model for generating molecular graphs☆146Updated 2 years ago
- ☆170Updated 3 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆133Updated 2 years ago
- ☆186Updated 2 years ago
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆129Updated last year
- Baselines models for GuacaMol benchmarks☆143Updated last year
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆170Updated 2 years ago
- ☆64Updated 4 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆201Updated 3 years ago
- ☆224Updated last year
- Papers about Structure-based Drug Design (SBDD)☆132Updated 2 months ago
- ☆162Updated 2 years ago
- GEOM: Energy-annotated molecular conformations☆236Updated 3 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆178Updated 2 years ago
- ☆163Updated last year
- Junctional Tree Variational Auto-encoder☆26Updated 5 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆97Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆195Updated 9 months ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Updated 6 years ago
- ☆85Updated 7 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆57Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆200Updated 2 years ago
- MCMG_V1☆75Updated 2 years ago
- FS-Mol is A Few-Shot Learning Dataset of Molecules, containing molecular compounds with measurements of activity against a variety of pr…☆169Updated 2 years ago
- ☆67Updated 5 years ago
- ☆69Updated 3 years ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆169Updated 4 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆159Updated 7 years ago
- Awesome De novo drugs design papers☆90Updated last year