BenevolentAI / guacamol_baselines
Baselines models for GuacaMol benchmarks
☆135Updated 9 months ago
Related projects ⓘ
Alternatives and complementary repositories for guacamol_baselines
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆268Updated last year
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆140Updated 2 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆76Updated 3 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆151Updated this week
- ☆117Updated 2 years ago
- ☆68Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆130Updated last year
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆121Updated 3 months ago
- ☆154Updated 8 months ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆154Updated last year
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆159Updated 3 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆77Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- ☆123Updated last year
- active learning for accelerated high-throughput virtual screening☆163Updated 5 months ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆78Updated 4 years ago
- ☆154Updated 2 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆257Updated 9 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆103Updated last year
- ☆184Updated 6 months ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆118Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆167Updated 7 months ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆87Updated 4 years ago
- Plausibility checks for generated molecule poses.☆224Updated 3 months ago
- GEOM: Energy-annotated molecular conformations☆203Updated 2 years ago
- ☆126Updated 3 years ago
- ☆134Updated last year
- Trained caffe models☆82Updated last year
- ☆84Updated last year