The Matter Lab (aspuru-guzik-group)

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Home Page:https://www.matter.toronto.edu/

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The Matter Lab's repositories

selfies

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

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chemical_vae

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

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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

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olympus

Olympus: a benchmarking framework for noisy optimization and experiment planning

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Tartarus

A Benchmarking Platform for Realistic And Practical Inverse Molecular Design

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atlas

A brain for self-driving laboratories

Language:PythonLicense:MITStargazers:24Issues:3Issues:1

Pasithea

Deep Molecular Dreaming

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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

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da_for_polymers

Augmenting Polymer Datasets via Iterative Rearrangement

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long-acting-injectables

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

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gryffin-known-constraints

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

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iacta

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

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atlas-unknown-constraints

Unknown constraints in Bayesian optimization benchmark with Atlas

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Artificial-Design-of-Organic-Emitters

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

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kreed

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

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b3

Buyable Block Builder

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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".

License:NOASSERTIONStargazers:0Issues:5Issues:0

themachine-pycontrol

Repository for Python control of The Machine synthesis robot

License:Apache-2.0Stargazers:0Issues:6Issues:0

VFVS-docking-new

VirtualFlow for Virtual Screening

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