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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 laboratoriesSCILLA
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 vesselsassessing_mol_prediction_confidence
https://arxiv.org/abs/2102.11439QNODE
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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