aspuru-guzik-group Goto Github PK

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

janus

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

jobman

A library for managing job submissions.

kraken

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

kreed

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

long-acting-injectables

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

meta-vqe

Meta-VQE data and examples repository

mission_control

MissionControl: a workflow library.

molar

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

olympus

Olympus: a benchmarking framework for noisy optimization and experiment planning

organic

Code repo for optimizing distributions of molecules.

organic-molcules-with-inverted-gaps

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

pasithea

Deep Molecular Dreaming

phoenics

Phoenics: Bayesian optimization for efficient experiment planning

qipa

qnode

Quantum dynamics latent neural ode

qtorch

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

quaterny_opvs

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".

routescore

For working on the RouteScore/subway maps project code.

scilla

Automated discovery of superconducting circuits

selfies

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

selfies_tutorial

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.

sqlalchemy_eav

SqlAlchemy EAV Toolkit

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

themachine-pycontrol

Repository for Python control of The Machine synthesis robot

theseus

Conceptual understanding through efficient inverse-design of quantum optical experiments

vfvs-docking-new

VirtualFlow for Virtual Screening