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Black-Box Optimization for Automated Discovery

Accounts of chemical research, 2021-03, Vol.54 (6), p.1334-1346

2021

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Automatic Differentiation for the Direct Minimization Approach to the Hartree–Fock Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-11, Vol.126 (45), p.8487-8493

2022

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Charged and Discharged States of Cathode/Sulfide Electrolyte Interfaces in All-Solid-State Lithium Ion Batteries

Journal of physical chemistry. C, 2016-06, Vol.120 (25), p.13332-13339

2016

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Population-based De Novo Molecule Generation, Using Grammatical Evolution

Chemistry letters, 2018-11, Vol.47 (11), p.1431-1434

2018

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Hunting for Organic Molecules with Artificial Intelligence: Molecules Optimized for Desired Excitation Energies

ACS central science, 2018-09, Vol.4 (9), p.1126-1133

2018

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Discovery of polymer electret material via de novo molecule generation and functional group enrichment analysis

Applied physics letters, 2021-05, Vol.118 (22)

2021

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Optimization of a Heterogeneous Ternary Li3PO4–Li3BO3–Li2SO4 Mixture for Li-Ion Conductivity by Machine Learning

Journal of physical chemistry. C, 2020-06, Vol.124 (24), p.12865-12870

2020

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Theoretically Designed Li3PO4 (100)/LiFePO4 (010) Coherent Electrolyte/Cathode Interface for All Solid-State Li Ion Secondary Batteries

Journal of physical chemistry. C, 2015-01, Vol.119 (1), p.14-22

2015

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NMR-TS: de novo molecule identification from NMR spectra

Science and technology of advanced materials, 2020-07, Vol.21 (1), p.552-561

2020

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Li-Ion Conductive Li3PO4-Li3BO3-Li2SO4 Mixture: Prevision through Density Functional Molecular Dynamics and Machine Learning

Bulletin of the Chemical Society of Japan, 2019, Vol.92 (6), p.1100-1106

2019

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High reactivity of H2O vapor on GaN surfaces

Science and technology of advanced materials, 2022-12, Vol.23 (1), p.189-198

2022

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Understanding the evolution of a de novo molecule generator via characteristic functional group monitoring

Science and technology of advanced materials, 2022-12, Vol.23 (1), p.352-360

2022

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Theoretical study on photo-induced processes of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium halide species: an application of constrained density functional theory

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (6), p.3911-3917

2018

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Ranking Pareto optimal solutions based on projection free energy

Physical review materials, 2023-09, Vol.7 (9), Article 093804

2023

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Interpretable Fragment‐Based Molecule Design with Self‐Learning Entropic Population Annealing

Advanced intelligent systems, 2023-10, Vol.5 (10), p.n/a

2023

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Data integration for accelerated materials design via preference learning

New journal of physics, 2020-05, Vol.22 (5), p.55001

2020

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Intermolecular electron transfer states of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium iodide obtained by constrained density functional theory

Physical chemistry chemical physics : PCCP, 2016-07, Vol.18 (27), p.17795-17798

2016

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Theoretical studies of molecular orientation and charge recombination in poly-paraphenylenevinylene light-emitting diodes

Physical chemistry chemical physics : PCCP, 2015-08, Vol.17 (32), p.20923-20931

2015

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Discrimination of Anionic Polysaccharides via Monomer-Excimer Switching and Photo-Induced Colorimetric Reaction of 1-Methyl-3-( N -(1,8-naphthalimidyl)ethyl)imidazolium

Bulletin of the Chemical Society of Japan, 2018-08, Vol.91 (8), p.1220-1225

2018

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Water Contamination Effect on Liquid Acetonitrile/TiO2 Anatase (101) Interface for Durable Dye-Sensitized Solar Cell

Journal of physical chemistry. C, 2011-10, Vol.115 (40), p.19849-19855

2011

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Revealing factors influencing polymer degradation with rank-based machine learning

Patterns (New York, N.Y.), 2023-12, Vol.4 (12), p.100846-100846, Article 100846

2023

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Enantiomeric Excess Dependent Splitting of NMR Signal through Dynamic Chiral Inversion and Coligand Exchange in a Coordination Complex

The journal of physical chemistry letters, 2020-10, Vol.11 (19), p.8164-8169

2020

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A Theoretical Guideline for Designing Effective Host Materials Based on 4,4′-Bis(9-carbazolyl)-1,1′-biphenyl Derivatives for Blue Phosphorescent Devices

Bulletin of the Chemical Society of Japan, 2017-02, Vol.90 (2), p.195-204

2017

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Automatic Rietveld refinement by robotic process automation with RIETAN-FP

Science and Technology of Advanced Materials: Methods, 2022-12, Vol.2 (1), p.435-444

2022

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De novo creation of a naked eye-detectable fluorescent molecule based on quantum chemical computation and machine learning

Science advances, 2022-03, Vol.8 (10), p.eabj3906-eabj3906

2022

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Black-Box Optimization for Automated Discovery

Automatic Differentiation for the Direct Minimization Approach to the Hartree–Fock Method

Charged and Discharged States of Cathode/Sulfide Electrolyte Interfaces in All-Solid-State Lithium Ion Batteries

Population-based De Novo Molecule Generation, Using Grammatical Evolution

Hunting for Organic Molecules with Artificial Intelligence: Molecules Optimized for Desired Excitation Energies

Discovery of polymer electret material via de novo molecule generation and functional group enrichment analysis

Optimization of a Heterogeneous Ternary Li3PO4–Li3BO3–Li2SO4 Mixture for Li-Ion Conductivity by Machine Learning

Theoretically Designed Li3PO4 (100)/LiFePO4 (010) Coherent Electrolyte/Cathode Interface for All Solid-State Li Ion Secondary Batteries

NMR-TS: de novo molecule identification from NMR spectra

Li-Ion Conductive Li3PO4-Li3BO3-Li2SO4 Mixture: Prevision through Density Functional Molecular Dynamics and Machine Learning

High reactivity of H2O vapor on GaN surfaces

Understanding the evolution of a de novo molecule generator via characteristic functional group monitoring

Theoretical study on photo-induced processes of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium halide species: an application of constrained density functional theory

Ranking Pareto optimal solutions based on projection free energy

Interpretable Fragment‐Based Molecule Design with Self‐Learning Entropic Population Annealing

Data integration for accelerated materials design via preference learning

Intermolecular electron transfer states of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium iodide obtained by constrained density functional theory

Theoretical studies of molecular orientation and charge recombination in poly-paraphenylenevinylene light-emitting diodes

Discrimination of Anionic Polysaccharides via Monomer-Excimer Switching and Photo-Induced Colorimetric Reaction of 1-Methyl-3-( N -(1,8-naphthalimidyl)ethyl)imidazolium

Water Contamination Effect on Liquid Acetonitrile/TiO2 Anatase (101) Interface for Durable Dye-Sensitized Solar Cell

Revealing factors influencing polymer degradation with rank-based machine learning

Enantiomeric Excess Dependent Splitting of NMR Signal through Dynamic Chiral Inversion and Coligand Exchange in a Coordination Complex

A Theoretical Guideline for Designing Effective Host Materials Based on 4,4′-Bis(9-carbazolyl)-1,1′-biphenyl Derivatives for Blue Phosphorescent Devices

Automatic Rietveld refinement by robotic process automation with RIETAN-FP

De novo creation of a naked eye-detectable fluorescent molecule based on quantum chemical computation and machine learning

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