2024
Quantum-to-Classical Neural Network Transfer Learning Applied to Drug Toxicity Prediction
Smaldone A, Batista V. Quantum-to-Classical Neural Network Transfer Learning Applied to Drug Toxicity Prediction. Journal Of Chemical Theory And Computation 2024, 20: 4901-4908. PMID: 38795030, DOI: 10.1021/acs.jctc.4c00432.Peer-Reviewed Original ResearchScalable machine learning modelVastness of chemical spaceInner product estimationDrug toxicity predictionMachine learning modelsLearnable weightsLearning AppliedDeep learningQuantum phase estimationTox21 dataHadamard testLearning modelsMatrix multiplicationReduced complexityNeural behaviorQuantum circuit designLife-saving applicationsQuantum advantagePrediction accuracyQuantumPhase estimationSwap testChemical spaceToxicity predictionCircuit designChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation
Kyro G, Morgunov A, Brent R, Batista V. ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation. Journal Of Chemical Information And Modeling 2024, 64: 653-665. PMID: 38287889, DOI: 10.1021/acs.jcim.3c01456.Peer-Reviewed Original ResearchConceptsVastness of chemical spaceMolecular generationDomain of drug discoveryArtificial intelligence modelsChemical spaceIntelligence modelsLearning methodologyPython packageDrug discoverySmall molecule inhibitorsActive learning methodologiesFDA-approved small molecule inhibitorsMoleculesEfficient methodDomainSoftwareC-Abl kinase
2023
ChemSpaceAL: An efficient active learning methodology applied to protein-specific molecular generation
Kyro G, Morgunov A, Brent R, Batista V. ChemSpaceAL: An efficient active learning methodology applied to protein-specific molecular generation. Biophysical Journal 2023, 123: 283a. PMID: 37744464, PMCID: PMC10516108, DOI: 10.1016/j.bpj.2023.11.1763.Peer-Reviewed Original ResearchMolecular generationVastness of chemical spaceLearning methodologyActive learning methodologiesDomain of drug discoveryArtificial intelligence modelsChemical spaceGenerative modelIntelligence modelsPython packageDrug discoverySample spaceSmall molecule inhibitorsFDA-approved small molecule inhibitorsMoleculesEfficient methodDomainSoftwareApplicationsMethodologyC-Abl kinaseImplementationSpaceMethod