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selfies
Robust representation of semantically constrained graphs, in particular for molecules in chemistrychemical_vae
Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and TensorflowORGANIC
Code repo for optimizing distributions of molecules.stoned-selfies
This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIESGA
Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical spacephoenics
Phoenics: Bayesian optimization for efficient experiment planningolympus
Olympus: a benchmarking framework for noisy optimization and experiment planningJANUS
Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"Tartarus
A Benchmarking Platform for Realistic And Practical Inverse Molecular DesignChemOS
gryffin
group-selfies
qtorch
qTorch (Quantum Tensor Contraction Handler) https://arxiv.org/abs/1709.03636 -> for quantum simulation using tensor networksDiffiQult
A fully autodifferentiable and variational HFfunsies
funsies is a lightweight workflow engine 🔧gpHSP
Code to build a probabilistic predictive model for HSPatlas
A brain for self-driving laboratoriesTheseus
Conceptual understanding through efficient inverse-design of quantum optical experimentsSCILLA
Automated discovery of superconducting circuitsPasithea
Deep Molecular DreamingComputer-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 vesselsQNODE
Quantum dynamics latent neural odextb-gaussian
A wrapper to run xtb inside Gaussian.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/d2dd00146bgolem
Golem: an algorithm for robust experiment and process optimizationselfies_tutorial
Beyond-Molecular-Structure-ML-for-OPV-Materials-Devices
kraken
Code to compute electronic and steric features to create a database of ligands and their propertiesMeta-VQE
Meta-VQE data and examples repositorygemini
scalable multi-fidelity machine learningmolar
Molar is a database management to make it easy to store experiment whether computational or notcuriosity
da_for_polymers
Augmenting Polymer Datasets via Iterative Rearrangementgp_redox_rxn
Code repo for redox potentials with GPslong-acting-injectables
Code and results for Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectablescheapocrest
Conformer generation on the cheap.acdc_laser
iacta
Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"chimera
Chimera: hierarchy-based multi-objective optimizationgryffin-known-constraints
Results for Bayesian optimization with known experimental and design constraints for chemistry applicationsOrganic-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 Atlasroutescore
For working on the RouteScore/subway maps project code.Artificial-Design-of-Organic-Emitters
Code and data for "Artificial Design of Organic Emitters via a Genetic Algorithm Enhanced by a Deep Neural Network".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.quantum-generative-models
kreed
Code for Reflection-Equivariant Diffusion for 3D Structure Determination from Isotopologue Rotational Spectra in Natural AbundanceInstance-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 netMERMES
Multimodal Reaction Mining pipeline for ElectroSynthesis: extract reaction information from figuresQIPA
mission_control
MissionControl: a workflow library.waveflow
Boundary-conditioned normalizing flows for electronic structures.jobman
A library for managing job submissions.chemspyd
CompositeMS
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
DELFI
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