aspuru-guzik-group Goto Github PK

a2g2

acdc_laser

artificial-design-of-organic-emitters

Code and data for "Artificial Design of Organic Emitters via a Genetic Algorithm Enhanced by a Deep Neural Network".

aspuru-guzik-group.github.io

assessing_mol_prediction_confidence

https://arxiv.org/abs/2102.11439

atlas

A brain for self-driving laboratories

atlas-unknown-constraints

Unknown constraints in Bayesian optimization benchmark with Atlas

b3

Buyable Block Builder

beyond-molecular-structure-ml-for-opv-materials-devices

cheapocrest

Conformer generation on the cheap.

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

chemos

chemspyd

chimera

Chimera: hierarchy-based multi-objective optimization

compositems

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

curiosity

da_for_polymers

Augmenting Polymer Datasets via Iterative Rearrangement

delfi

diffiqult

A fully autodifferentiable and variational HF

dionysus

For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital Discovery: https://pubs.rsc.org/en/content/articlehtml/2023/dd/d2dd00146b

electrode-polishing

funsies

funsies is a lightweight workflow engine 🔧

ga

Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space

gemini

scalable multi-fidelity machine learning

golem

Golem: an algorithm for robust experiment and process optimization

gp_redox_rxn

Code repo for redox potentials with GPs

gphsp

Code to build a probabilistic predictive model for HSP

group-selfies

gryffin