Discover aspuru-guzik-group/gryffin Open Source project

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Python
License
Apache License 2.0
Created over 4 years ago
Updated over 1 year ago

aspuru-guzik-group

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selfies

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

Python

655

chemical_vae

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

Python

482

ORGANIC

Code repo for optimizing distributions of molecules.

Jupyter Notebook

130

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

Jupyter Notebook

119

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

Python

phoenics

Phoenics: Bayesian optimization for efficient experiment planning

Python

olympus

Olympus: a benchmarking framework for noisy optimization and experiment planning

Jupyter Notebook

JANUS

Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"

Python

Tartarus

A Benchmarking Platform for Realistic And Practical Inverse Molecular Design

Python

ChemOS

Python

group-selfies

Jupyter Notebook

qtorch

qTorch (Quantum Tensor Contraction Handler) https://arxiv.org/abs/1709.03636 -> for quantum simulation using tensor networks

DiffiQult

A fully autodifferentiable and variational HF

Python

funsies

funsies is a lightweight workflow engine 🔧

Python

gpHSP

Code to build a probabilistic predictive model for HSP

Jupyter Notebook

atlas

A brain for self-driving laboratories

Python

Theseus

Conceptual understanding through efficient inverse-design of quantum optical experiments

SCILLA

Automated discovery of superconducting circuits

Python

Pasithea

Deep Molecular Dreaming

Python

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

Python

assessing_mol_prediction_confidence

https://arxiv.org/abs/2102.11439

QNODE

Quantum dynamics latent neural ode

Python

xtb-gaussian

A wrapper to run xtb inside Gaussian.

Perl

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

Python

golem

Golem: an algorithm for robust experiment and process optimization

Jupyter Notebook

selfies_tutorial

Jupyter Notebook

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

Python

kraken

Code to compute electronic and steric features to create a database of ligands and their properties

Python

Meta-VQE

Meta-VQE data and examples repository

Jupyter Notebook

gemini

scalable multi-fidelity machine learning

Python

molar

Molar is a database management to make it easy to store experiment whether computational or not

Python

curiosity

Python

da_for_polymers

Augmenting Polymer Datasets via Iterative Rearrangement

Python

gp_redox_rxn

Code repo for redox potentials with GPs

Jupyter Notebook

long-acting-injectables

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

Jupyter Notebook

cheapocrest

Conformer generation on the cheap.

Perl

acdc_laser

Python

iacta

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

Python

chimera

Chimera: hierarchy-based multi-objective optimization

Python

gryffin-known-constraints

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

Jupyter Notebook

Organic-molcules-with-inverted-gaps

Code and data for organic molecules with inverted singlet-triplet gaps.

atlas-unknown-constraints

Unknown constraints in Bayesian optimization benchmark with Atlas

Jupyter Notebook

routescore

For working on the RouteScore/subway maps project code.

Python

Artificial-Design-of-Organic-Emitters

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

Python

Semantic-segmentation-of-materials-and-vessels-in-chemistry-lab-using-FCN

Given an image find the region of vessels/container and the material inside it. Assign one or class per pixel using fully convolutional net (FCN)) for semantic segmentation.

Python

quantum-generative-models

Python

kreed

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

Jupyter Notebook

Instance-segmentation-of-images-of-materials-in-transparent-vessels-using-GES-net-

Hierarchical instance aware segmentation of materials in vessels in chemistry lab setting using generator evaluator selector net

Python

MERMES

Multimodal Reaction Mining pipeline for ElectroSynthesis: extract reaction information from figures

Python

QIPA

Jupyter Notebook

mission_control

MissionControl: a workflow library.

Python

waveflow

Boundary-conditioned normalizing flows for electronic structures.

Python

jobman

A library for managing job submissions.

Python

chemspyd

CompositeMS

Python

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".

electrode-polishing

Python

DELFI

Python

aspuru-guzik-group/gryffin

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