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
aspuru-guzik-group's Repositories
aspuru-guzik-group/selfies
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
aspuru-guzik-group/chemical_vae
Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow
aspuru-guzik-group/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
aspuru-guzik-group/olympus
Olympus: a benchmarking framework for noisy optimization and experiment planning
aspuru-guzik-group/Tartarus
A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
aspuru-guzik-group/gryffin
aspuru-guzik-group/group-selfies
aspuru-guzik-group/atlas
A brain for self-driving laboratories
aspuru-guzik-group/Pasithea
Deep Molecular Dreaming
aspuru-guzik-group/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
aspuru-guzik-group/Beyond-Molecular-Structure-ML-for-OPV-Materials-Devices
aspuru-guzik-group/da_for_polymers
Augmenting Polymer Datasets via Iterative Rearrangement
aspuru-guzik-group/long-acting-injectables
Code and results for Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables
aspuru-guzik-group/acdc_laser
aspuru-guzik-group/atlas-unknown-constraints
Unknown constraints in Bayesian optimization benchmark with Atlas
aspuru-guzik-group/quantum-generative-models
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".
aspuru-guzik-group/kreed
Code for Reflection-Equivariant Diffusion for 3D Structure Determination from Isotopologue Rotational Spectra in Natural Abundance
aspuru-guzik-group/MERMES
Multimodal Reaction Mining pipeline for ElectroSynthesis: extract reaction information from figures
aspuru-guzik-group/waveflow
Boundary-conditioned normalizing flows for electronic structures.
aspuru-guzik-group/CompositeMS
aspuru-guzik-group/DELFI
aspuru-guzik-group/electrode-polishing
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".
aspuru-guzik-group/chemspyd
aspuru-guzik-group/a2g2
aspuru-guzik-group/aspuru-guzik-group.github.io
aspuru-guzik-group/b3
Buyable Block Builder
aspuru-guzik-group/themachine-pycontrol
Repository for Python control of The Machine synthesis robot
aspuru-guzik-group/VFVS-docking-new
VirtualFlow for Virtual Screening