aspuru-guzik-group

selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

chemical_vae

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

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

olympus

Olympus: a benchmarking framework for noisy optimization and experiment planning

Tartarus

A Benchmarking Platform for Realistic And Practical Inverse Molecular Design

gryffin

group-selfies

atlas

A brain for self-driving laboratories

Pasithea

Deep Molecular Dreaming

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

Beyond-Molecular-Structure-ML-for-OPV-Materials-Devices

da_for_polymers

Augmenting Polymer Datasets via Iterative Rearrangement

long-acting-injectables

Code and results for Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables

acdc_laser

gryffin-known-constraints

Results for Bayesian optimization with known experimental and design constraints for chemistry applications

iacta

Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"

atlas-unknown-constraints

Unknown constraints in Bayesian optimization benchmark with Atlas

Artificial-Design-of-Organic-Emitters

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

kreed

Code for Reflection-Equivariant Diffusion for 3D Structure Determination from Isotopologue Rotational Spectra in Natural Abundance

chemspyd

DELFI

electrode-polishing

a2g2

aspuru-guzik-group.github.io

b3

Buyable Block Builder

CompositeMS

quantum-generative-models

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".

themachine-pycontrol

Repository for Python control of The Machine synthesis robot

VFVS-docking-new

VirtualFlow for Virtual Screening