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Journal Articles

Using the Metropolis algorithm to explore the loss surface of a recurrent neural network

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Corneel Casert, Stephen Whitelam
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234104 (2024)
https://doi.org/10.1063/5.0221223
Published: December 2024
View articletitled, Using the Metropolis algorithm to explore the loss surface of a recurrent neural network
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Journal Articles

The Kob–Andersen model crystal structure: Genetic algorithms vs spontaneous crystallization

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Yu. D. Fomin, N. M. Chtchelkatchev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 204504 (2024)
https://doi.org/10.1063/5.0237306
Published: November 2024
View articletitled, The Kob–Andersen model crystal structure: Genetic algorithms vs spontaneous crystallization
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Journal Articles

Determining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion

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Austin H. Cheng, Alston Lo, Santiago Miret, Brooks H. Pate, Alán Aspuru-Guzik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 124115 (2024)
https://doi.org/10.1063/5.0196620
Published: March 2024
View articletitled, Determining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion
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Inverse design of pore wall chemistry and topology through active learning of surface group interactions

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Sally Jiao, M. Scott Shell
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 124705 (2024)
https://doi.org/10.1063/5.0200900
Published: March 2024
View articletitled, Inverse design of pore wall chemistry and topology through active learning of surface group interactions
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Includes: Supplementary data
Journal Articles

Structures and bonding characteristics of KCl(H2O)n clusters with n = 1–10 based on density functional theory

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Ying Shi, Mengxu Li, Nan Jia, Ruili Shi, Yan Su
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114316 (2024)
https://doi.org/10.1063/5.0194237
Published: March 2024
View articletitled, Structures and bonding characteristics of KCl(H2O)n clusters with n = 1–10 based on density functional theory
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Includes: Supplementary data
Journal Articles

Discovering novel halide perovskite alloys using multi-fidelity machine learning and genetic algorithm

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Jiaqi Yang, Panayotis Manganaris, Arun Mannodi-Kanakkithodi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 064114 (2024)
https://doi.org/10.1063/5.0182543
Published: February 2024
View articletitled, Discovering novel halide perovskite alloys using multi-fidelity machine learning and genetic algorithm
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Includes: Supplementary data
Journal Articles

Ordered ground state configurations of the asymmetric Wigner bilayer system—Revisited with unsupervised learning

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Benedikt Hartl, Marek Mihalkovič, Ladislav Šamaj, Martial Mazars, Emmanuel Trizac, Gerhard Kahl
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 204112 (2023)
https://doi.org/10.1063/5.0166822
Published: November 2023
View articletitled, Ordered ground state configurations of the asymmetric Wigner bilayer system—Revisited with unsupervised learning
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Includes: Supplementary data
Journal Articles

An efficient zero-order evolutionary method for solving the orbital-free density functional theory problem by direct minimization

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Ulises A. Vergara-Beltran, Juan I. Rodríguez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 124102 (2023)
https://doi.org/10.1063/5.0163900
Published: September 2023
View articletitled, An efficient zero-order evolutionary method for solving the orbital-free density functional theory problem by direct minimization
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Journal Articles

Determining best practices for using genetic algorithms in molecular discovery

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Brianna L. Greenstein, Danielle C. Elsey, Geoffrey R. Hutchison
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 091501 (2023)
https://doi.org/10.1063/5.0158053
Published: September 2023
View articletitled, Determining best practices for using genetic algorithms in molecular discovery
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Includes: Supplementary data
Journal Articles

Effects of Na+ and Cl− on hydrated clusters by ab initio study

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Ying Shi, Pengju Wang, Wenliang Li, Yan Su
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044305 (2023)
https://doi.org/10.1063/5.0159191
Published: July 2023
View articletitled, Effects of Na+ and Cl− on hydrated clusters by ab initio study
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Includes: Supplementary data
Journal Articles

Designing mechanosensitive molecules from molecular building blocks: A genetic algorithm-based approach

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Matthias Blaschke, Fabian Pauly
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024126 (2023)
https://doi.org/10.1063/5.0155012
Published: July 2023
View articletitled, Designing mechanosensitive molecules from molecular building blocks: A genetic algorithm-based approach
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Journal Articles

Generating candidates in global optimization algorithms using complementary energy landscapes

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Andreas Møller Slavensky, Mads-Peter V. Christiansen, Bjørk Hammer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024123 (2023)
https://doi.org/10.1063/5.0156218
Published: July 2023
View articletitled, Generating candidates in global optimization algorithms using complementary energy landscapes
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Journal Articles

Atomistic global optimization X: A Python package for optimization of atomistic structures

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Mads-Peter V. Christiansen, Nikolaj Rønne, Bjørk Hammer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 054701 (2022)
https://doi.org/10.1063/5.0094165
Published: August 2022
View articletitled, Atomistic global optimization X: A Python package for optimization of atomistic structures
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Journal Articles

Organic photoredox catalysts for CO2 reduction: Driving discovery with genetic algorithms

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Kareesa J. Kron, Andres Rodriguez-Katakura, Pranesh Regu, Maria N. Reed, Rachelle Elhessen, Shaama Mallikarjun Sharada
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 184109 (2022)
https://doi.org/10.1063/5.0088353
Published: May 2022
View articletitled, Organic photoredox catalysts for CO2 reduction: Driving discovery with genetic algorithms
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Includes: Supplementary data
Journal Articles

Inverse molecular design from first principles: Tailoring organic chromophore spectra for optoelectronic applications

Open Access
James D. Green, Eric G. Fuemmeler, Timothy J. H. Hele
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 180901 (2022)
https://doi.org/10.1063/5.0082311
Published: May 2022
View articletitled, Inverse molecular design from first principles: Tailoring organic chromophore spectra for optoelectronic applications
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Includes: Supplementary data
Journal Articles

Computational evolution of high-performing unfused non-fullerene acceptors for organic solar cells

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Brianna L. Greenstein, Danielle C. Hiener, Geoffrey R. Hutchison
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 174107 (2022)
https://doi.org/10.1063/5.0087299
Published: May 2022
View articletitled, Computational evolution of high-performing unfused non-fullerene acceptors for organic solar cells
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Includes: Supplementary data
Journal Articles

Optimal control of photodissociation of phenol using genetic algorithm

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Nitai Giri, S. Mahapatra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 094305 (2022)
https://doi.org/10.1063/5.0081282
Published: March 2022
View articletitled, Optimal control of photodissociation of phenol using genetic algorithm
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Journal Articles

Data-driven modeling of S → S1 excitation energy in the BODIPY chemical space: High-throughput computation, quantum machine learning, and inverse design

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Amit Gupta, Sabyasachi Chakraborty, Debashree Ghosh, Raghunathan Ramakrishnan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 244102 (2021)
https://doi.org/10.1063/5.0076787
Published: December 2021
View articletitled, Data-driven modeling of S → S1 excitation energy in the BODIPY chemical space: High-throughput computation, quantum machine learning, and inverse design
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Journal Articles

Virtual screening of norbornadiene-based molecular solar thermal energy storage systems using a genetic algorithm

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Nicolai Ree, Mads Koerstz, Kurt V. Mikkelsen, Jan H. Jensen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 184105 (2021)
https://doi.org/10.1063/5.0063694
Published: November 2021
View articletitled, Virtual screening of norbornadiene-based molecular solar thermal energy storage systems using a genetic algorithm
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Includes: Supplementary data
Journal Articles

Control of concerted back-to-back double ionization dynamics in helium

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Henrik R. Larsson, David J. Tannor
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 144105 (2021)
https://doi.org/10.1063/5.0063056
Published: October 2021
View articletitled, Control of concerted back-to-back double ionization dynamics in helium
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Includes: Supplementary data