wengong-jin / multiobj-rationale
Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
☆150Updated 2 years ago
Alternatives and similar repositories for multiobj-rationale:
Users that are interested in multiobj-rationale are comparing it to the libraries listed below
- ☆166Updated 3 years ago
- ☆65Updated 3 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆123Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆138Updated last year
- MolRep: A Deep Representation Learning Library for Molecular Property Prediction☆128Updated 7 months ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆158Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆299Updated last year
- ☆182Updated 2 years ago
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆150Updated 6 years ago
- ☆203Updated 11 months ago
- ☆84Updated 7 years ago
- ☆68Updated 2 years ago
- Papers about Structure-based Drug Design (SBDD)☆111Updated 4 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆189Updated 2 years ago
- ☆125Updated 2 years ago
- MoFlow: an invertible flow model for generating molecular graphs☆135Updated 2 years ago
- Awesome De novo drugs design papers☆87Updated last year
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆188Updated 2 years ago
- generative model for drug discovery☆59Updated last year
- MCMG_V1☆72Updated 2 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆256Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆181Updated 2 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆256Updated 6 months ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆165Updated 3 years ago
- ☆150Updated last year
- graph generative model for molecule☆39Updated 5 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆52Updated last year
- Chemical-Reaction-Aware Molecule Representation Learning☆76Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆180Updated 3 weeks ago