aspuru-guzik-group / GALinks
Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space
☆109Updated 3 years ago
Alternatives and similar repositories for GA
Users that are interested in GA are comparing it to the libraries listed below
Sorting:
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆73Updated 10 months ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆92Updated 5 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- Predicting Organic Reactivity with LocalTransform☆46Updated 2 months ago
- ☆89Updated 2 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆81Updated 2 years ago
- Novel molecules from a reference shape!☆84Updated last year
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆127Updated 9 months ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆63Updated 5 years ago
- Graph-based genetic algorithm☆86Updated 3 years ago
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆150Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆67Updated last week
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- Modern Hopfield Network (MHN) for template relevance prediction☆45Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Machine learning predictions of bond dissociation energy☆61Updated 8 months ago
- ☆97Updated 4 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆119Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆139Updated last year
- Retrosynthesis prediction for organic molecules with LocalRetro☆96Updated last year
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆178Updated 3 years ago
- ☆55Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.☆49Updated last month
- De Novo Drug Design with RNNs and Transformers☆141Updated 6 months ago
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- LillyMol Public Code☆104Updated 9 months ago