Pinned Repositories
chemical_vae
Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow
ChemOS
GA
Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space
JANUS
Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
olympus
Olympus: a benchmarking framework for noisy optimization and experiment planning
ORGANIC
Code repo for optimizing distributions of molecules.
phoenics
Phoenics: Bayesian optimization for efficient experiment planning
selfies
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
stoned-selfies
This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
Tartarus
A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
The Matter Lab's Repositories
aspuru-guzik-group/GA
Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space
aspuru-guzik-group/JANUS
Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
aspuru-guzik-group/ChemOS
aspuru-guzik-group/DiffiQult
A fully autodifferentiable and variational HF
aspuru-guzik-group/funsies
funsies is a lightweight workflow engine 🔧
aspuru-guzik-group/gpHSP
Code to build a probabilistic predictive model for HSP
aspuru-guzik-group/Theseus
Conceptual understanding through efficient inverse-design of quantum optical experiments
aspuru-guzik-group/SCILLA
Automated discovery of superconducting circuits
aspuru-guzik-group/Computer-vision-for-the-chemistry-lab
Use convolutional neural net to detect segment and classify material phases and vessels in chemistry lab and other setting involving materials in mostly transparent vessels
aspuru-guzik-group/assessing_mol_prediction_confidence
https://arxiv.org/abs/2102.11439
aspuru-guzik-group/QNODE
Quantum dynamics latent neural ode
aspuru-guzik-group/xtb-gaussian
A wrapper to run xtb inside Gaussian.
aspuru-guzik-group/golem
Golem: an algorithm for robust experiment and process optimization
aspuru-guzik-group/selfies_tutorial
aspuru-guzik-group/kraken
Code to compute electronic and steric features to create a database of ligands and their properties
aspuru-guzik-group/curiosity
aspuru-guzik-group/molar
Molar is a database management to make it easy to store experiment whether computational or not
aspuru-guzik-group/gemini
scalable multi-fidelity machine learning
aspuru-guzik-group/Meta-VQE
Meta-VQE data and examples repository
aspuru-guzik-group/cheapocrest
Conformer generation on the cheap.
aspuru-guzik-group/chimera
Chimera: hierarchy-based multi-objective optimization
aspuru-guzik-group/iacta
Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"
aspuru-guzik-group/gryffin-known-constraints
Results for Bayesian optimization with known experimental and design constraints for chemistry applications
aspuru-guzik-group/Organic-molcules-with-inverted-gaps
Code and data for organic molecules with inverted singlet-triplet gaps.
aspuru-guzik-group/routescore
For working on the RouteScore/subway maps project code.
aspuru-guzik-group/Semantic-segmentation-of-materials-and-vessels-in-chemistry-lab-using-FCN
Given an image find the region of vessels/container and the material inside it. Assign one or class per pixel using fully convolutional net (FCN)) for semantic segmentation.
aspuru-guzik-group/Instance-segmentation-of-images-of-materials-in-transparent-vessels-using-GES-net-
Hierarchical instance aware segmentation of materials in vessels in chemistry lab setting using generator evaluator selector net
aspuru-guzik-group/QIPA
aspuru-guzik-group/a2g2
aspuru-guzik-group/quaterny_opvs