BenevolentAI / guacamol_baselines
Baselines models for GuacaMol benchmarks
☆135Updated 8 months ago
Related projects ⓘ
Alternatives and complementary repositories for guacamol_baselines
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆76Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆120Updated 2 months ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆140Updated 2 years ago
- ☆152Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆147Updated this week
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆77Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆264Updated 11 months ago
- ☆117Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆154Updated last year
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆78Updated 4 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 5 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆158Updated 3 years ago
- ☆68Updated 2 years ago
- ☆154Updated 7 months ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated last year
- Trained caffe models☆81Updated last year
- ☆83Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆103Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆167Updated 7 months ago
- ☆123Updated last year
- ☆181Updated 5 months ago
- Plausibility checks for generated molecule poses.☆222Updated 2 months ago
- ☆134Updated last year
- graph generative model for molecule☆37Updated 4 years ago
- ☆126Updated 3 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆118Updated last year
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆186Updated last year
- A script to run structural alerts using the RDKit and ChEMBL☆130Updated last year
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆255Updated 8 months ago