aspuru-guzik-group / group-selfiesLinks
☆73Updated 2 years ago
Alternatives and similar repositories for group-selfies
Users that are interested in group-selfies are comparing it to the libraries listed below
Sorting:
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 8 months ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆85Updated last year
- The official repository of Uni-pKa☆91Updated 9 months ago
- Simple, lightweight package for genetic algorithms on molecules☆62Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆76Updated 7 months ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆69Updated 7 months ago
- ☆64Updated 2 years ago
- ☆61Updated 6 months ago
- The graph-convolutional neural network for pka prediction☆91Updated 2 years ago
- ☆76Updated 3 years ago
- ☆94Updated 3 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- Δ-QML for medicinal chemistry☆105Updated 8 months ago
- Predicting Organic Reactivity with LocalTransform☆49Updated 9 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Updated 5 months ago
- pythonic interface to virtual screening software☆91Updated 4 months ago
- ☆23Updated 2 years ago
- Refined and extended version of ChemTS☆120Updated 4 months ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆35Updated 3 years ago
- ☆99Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 10 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- A GFlowNet with a chemical synthesis action space.☆104Updated 11 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated last month
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- A simple molecule fragmentation method.☆41Updated 2 years ago
- Library for processing molecules and reactions in python way☆46Updated last week