https://github.com/aspuru-guzik-group/janus
Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
https://github.com/aspuru-guzik-group/da_for_polymers
Augmenting Polymer Datasets via Iterative Rearrangement
https://github.com/aspuru-guzik-group/atlas
A brain for self-driving laboratories
https://github.com/aspuru-guzik-group/stiefelfm
Code for "Stiefel Flow Matching for Moment-Constrained Structure Elucidation"
https://github.com/aspuru-guzik-group/artificial-design-of-organic-emitters
Code and data for "Artificial Design of Organic Emitters via a Genetic Algorithm Enhanced by a Deep Neural Network".
https://github.com/aspuru-guzik-group/kreed
Code for Reflection-Equivariant Diffusion for 3D Structure Determination from Isotopologue Rotational Spectra in Natural Abundance
https://github.com/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
https://github.com/aspuru-guzik-group/kraken
Code to compute electronic and steric features to create a database of ligands and their properties
https://github.com/aspuru-guzik-group/scilla
Automated discovery of superconducting circuits
https://github.com/aspuru-guzik-group/rational-design-of-organic-molecules-with-inverted-gaps
Code and data for "Rational Design of Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet".
https://github.com/aspuru-guzik-group/organic-molcules-with-inverted-gaps
Code and data for organic molecules with inverted singlet-triplet gaps.
https://github.com/aspuru-guzik-group/assessing_mol_prediction_confidence
https://arxiv.org/abs/2102.11439
https://github.com/aspuru-guzik-group/vfvs-docking-new
VirtualFlow for Virtual Screening
https://github.com/asreview/synergy-dataset
SYNERGY - Open machine learning dataset on study selection in systematic reviews