المؤلفون: Pauric Bannigan, Zeqing Bao, Riley J. Hickman, Matteo Aldeghi, Florian Häse, Alán Aspuru-Guzik, Christine Allen

المصدر: Nature Communications, Vol 14, Iss 1, Pp 1-12 (2023)

مصطلحات موضوعية: Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2041-1723

URL الوصول: https://doaj.org/article/256dcc5f7458463f829f40bd7b6f49fa

المؤلفون: Martin Seifrid, Riley J. Hickman, Andrés Aguilar-Granda, Cyrille Lavigne, Jenya Vestfrid, Tony C. Wu, Théophile Gaudin, Emily J. Hopkins, Alán Aspuru-Guzik

المصدر: ACS Central Science, Vol 8, Iss 1, Pp 122-131 (2022)

مصطلحات موضوعية: Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2374-7951

URL الوصول: https://doaj.org/article/c84f6135411e4d8c9bab261cf2fe45bf

المؤلفون: Martin Seifrid (4606777), Riley J. Hickman (4470232), Andrés Aguilar-Granda (1432672), Cyrille Lavigne (9148621), Jenya Vestfrid (1742038), Tony C. Wu (11913938), Théophile Gaudin (1576279), Emily J. Hopkins (11913941), Alán Aspuru-Guzik (1273038)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Pharmacology, Biotechnology, Sociology, Developmental Biology, Space Science, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, two examples demonstrate, specific photophysical properties, machine learning algorithms, downselecting promising candidates, mixed synthetic planning, efficient synthetic route, combined synthetic routes, explorable chemical space, chemical space accessible, oriented optimization ), automated synthesis remains, synthetic costs, oriented optimization, manual synthesis, steady rate, priori <, potential solution, new tools, less labor, known pharmaceutical

Relation: https://figshare.com/articles/journal_contribution/Routescore_Punching_the_Ticket_to_More_Efficient_Materials_Development/17942495

الاتاحة: https://doi.org/10.1021/acscentsci.1c01002.s001

المؤلفون: Riley J. Hickman, Matteo Aldeghi, Florian Häse, Alán Aspuru-Guzik

المصدر: Digital Discovery. 1:732-744

مصطلحات موضوعية: FOS: Computer and information sciences, Condensed Matter - Materials Science, Computer Science - Machine Learning, Optimization and Control (math.OC), FOS: Mathematics, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Mathematics - Optimization and Control, Machine Learning (cs.LG)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e0d96ab3d81ea248729575bdf6f7a90b
https://doi.org/10.1039/d2dd00028h

المؤلفون: Riley J. Hickman, Pauric Bannigan, Zeqing Bao, Alán Aspuru-Guzik, Christine Allen

مصطلحات موضوعية: General Materials Science

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::84637d0d5e406fdc4b03e1f64a903a12
https://doi.org/10.26434/chemrxiv-2022-w6s0g

المؤلفون: Douglas Mendoza, Alán Aspuru-Guzik, Nathan C. Gianneschi, Veronica K. Krasecki, Andrew C. Cavell, Pascal Friederich, Matthias Degroote, Si Yue Guo, Leroy Cronin, Chris Forman, Randall H. Goldsmith, Yudong Cao, Tony C. Wu, Riley J. Hickman, Abhishek Sharma

المصدر: Matter. 4:1107-1124

مصطلحات موضوعية: 0303 health sciences, Optimization problem, Computer science, Monte Carlo method, Binary number, 02 engineering and technology, 021001 nanoscience & nanotechnology, Computational science, 03 medical and health sciences, symbols.namesake, Scalability, symbols, Combinatorial optimization, General Materials Science, Ising model, 0210 nano-technology, Hamiltonian (control theory), 030304 developmental biology, Von Neumann architecture

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::ca0a967f1cdc7bca6b34fd1a67e0a3fe
https://doi.org/10.1016/j.matt.2021.03.002

المؤلفون: Gary Tom, Riley J. Hickman, Aniket Zinzuwadia, Afshan Mohajeri, Benjamin Sanchez-Lengeling, Alán Aspuru-Guzik

مصطلحات موضوعية: Computational Engineering, Finance, and Science (cs.CE), FOS: Computer and information sciences, Artificial Intelligence (cs.AI), Computer Science - Artificial Intelligence, Computer Science - Computational Engineering, Finance, and Science

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3e045fac8d666b2b68a4771c2e0d67a9

المؤلفون: Florian Häse, Matteo Aldeghi, Isaac Tamblyn, Alán Aspuru-Guzik, Riley J. Hickman

المصدر: Chemical Science

مصطلحات موضوعية: FOS: Computer and information sciences, Computer Science - Machine Learning, Process (engineering), Computer science, FOS: Physical sciences, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Machine Learning (cs.LG), Robustness (computer science), Physics - Chemical Physics, FOS: Mathematics, Process optimization, Mathematics - Optimization and Control, Chemical Physics (physics.chem-ph), Protocol (science), Design of experiments, General Chemistry, Maximization, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Chemistry, Noise, Optimization and Control (math.OC), Benchmark (computing), 0210 nano-technology, Algorithm

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c6e1ddf9e702a1fdcb95cbaa25e90738
https://nrc-publications.canada.ca/eng/view/object/?id=7462f814-06a2-400c-922d-44f8d6fef347

المؤلفون: Théophile Gaudin, Riley J. Hickman, Jenya Vestfrid, Cyrille Lavigne, Martin Seifrid, Emily J. Hopkins, Andrés Aguilar-Granda, Alán Aspuru-Guzik, Tony C. Wu

مصطلحات موضوعية: Development (topology), Computer science, business.industry, Embedded system, Ticket, business, Punching, Automation, Throughput (business), Protocol (object-oriented programming), Chemical space, Bottleneck

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::6269d24a275054d67fdcb6ba05236b6f
https://doi.org/10.33774/chemrxiv-2021-k0qx5

المؤلفون: AkshatKumar Nigam, Seyone Chithrananda, Riley J. Hickman, Alán Aspuru-Guzik, Matteo Aldeghi, Naruki Yoshikawa, Matthew F. D. Hurley, Vincent A. Voelz, Robert Pollice

المصدر: Expert Opin Drug Discov

مصطلحات موضوعية: FOS: Computer and information sciences, Computer Science - Machine Learning, Property (programming), Computer science, Computation, Machine learning, computer.software_genre, Article, Machine Learning (cs.LG), Machine Learning, 03 medical and health sciences, 0302 clinical medicine, Molecular property, Drug Discovery, Humans, Computer Simulation, 030304 developmental biology, 0303 health sciences, Virtual screening, Artificial neural network, business.industry, Deep learning, Uncertainty, Workflow, 030220 oncology & carcinogenesis, Drug Design, Artificial intelligence, business, computer, Predictive modelling

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e2a18278e6f0a6905a98229d61cccb40
https://pubmed.ncbi.nlm.nih.gov/34126827

المؤلفون: Zhenpeng Yao, Robert Pollice, Gabriel dos Passos Gomes, Cyrille Lavigne, Matteo Aldeghi, Mario Krenn, Michael Lindner-D’Addario, Cher Tian Ser, AkshatKumar Nigam, Riley J. Hickman, Alán Aspuru-Guzik

المصدر: Accounts of Chemical Research. AMER CHEMICAL SOC INC
Accounts of Chemical Research

مصطلحات موضوعية: 010405 organic chemistry, Computer science, Scale (chemistry), Supervised learning, Bayesian optimization, General Medicine, General Chemistry, 010402 general chemistry, 01 natural sciences, Article, Field (computer science), Chemical space, 0104 chemical sciences, Systems engineering, Use case, Adaptation (computer science), Implementation

وصف الملف: image/png; application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ca2068ecee8ef784a8e82b5aea6b51fe
https://research.rug.nl/en/publications/f05c327c-8228-444b-85f7-92ba359d50c3

المؤلفون: Martin Seifrid, Riley J. Hickman, Andrés Aguilar-Granda, Cyrille Lavigne, Jenya Vestfrid, Tony C. Wu, Théophile Gaudin, Emily J. Hopkins, Alán Aspuru-Guzik

مصطلحات موضوعية: machine learning, self-driving lab, chemistry, organic laser

Relation: https://doi.org/10.5281/zenodo.5106658; https://doi.org/10.5281/zenodo.5645604; oai:zenodo.org:5645604

الاتاحة: https://doi.org/10.5281/zenodo.5645604

المؤلفون: Alán Aspuru-Guzik, Florian Häse, Loïc M. Roch, Riley J. Hickman, Matteo Aldeghi

المصدر: Applied Physics Reviews. 8:031406

مصطلحات موضوعية: FOS: Computer and information sciences, Computer Science - Machine Learning, Materials science, business.industry, Process (engineering), Bayesian optimization, Kernel density estimation, FOS: Physical sciences, General Physics and Astronomy, Machine Learning (stat.ML), Applied Physics (physics.app-ph), Physics - Applied Physics, Machine learning, computer.software_genre, Machine Learning (cs.LG), Identification (information), Functional importance, Statistics - Machine Learning, Domain knowledge, Artificial intelligence, business, computer, Categorical variable, Selection (genetic algorithm)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4d219deefa051a7ef82082744a873563
https://doi.org/10.1063/5.0048164

المؤلفون: Issaka Seidu, Aya Kadri, Riley J. Hickman, Tao Zeng

المصدر: Journal of Chemical Theory and Computation. 13:5004-5018

مصطلحات موضوعية: Physics, 010304 chemical physics, Jahn–Teller effect, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Computer Science Applications, Vibration, Vibronic coupling, Octahedron, Computational chemistry, Quantum mechanics, Molecular vibration, 0103 physical sciences, Homogeneous space, Physics::Atomic and Molecular Clusters, Tetrahedron, Vibronic spectroscopy, Physics::Chemical Physics, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c243c7d78a7a13e0391778f4e2a96222
https://doi.org/10.1021/acs.jctc.7b00787

المؤلفون: Matthew P. Thompson, Katherine A. Parrish, Chris Forman, Randall H. Goldsmith, Nathan C. Gianneschi, Veronica K. Krasecki, Abhishek Sharma, Guoping Li, Alán Aspuru-Guzik, Andrew C. Cavell, Hao Sun, Si Yue Guo, Riley J. Hickman, Leroy Cronin

المصدر: Chemical Science

مصطلحات موضوعية: chemistry.chemical_classification, Materials science, Dynamic range, General Chemistry, Polymer, Chemical reactor, Chemical reaction, Chemistry, Polymerization, chemistry, Molecule, Anisotropy, Biological system, Fluorescence anisotropy

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec8e5c6623ab0d1afe08e637d2206cf4
https://eprints.gla.ac.uk/212517/1/212517.pdf

المؤلفون: Melodie Christensen, Elena Liles, Matteo Aldeghi, Florian Häse, Riley J. Hickman, Alán Aspuru-Guzik, Loïc M. Roch, Jason E. Hein

المصدر: Machine Learning: Science and Technology. 2:035021

مصطلحات موضوعية: FOS: Computer and information sciences, Computer Science - Machine Learning, Computer science, Interface (computing), FOS: Physical sciences, Machine Learning (stat.ML), 010402 general chemistry, 01 natural sciences, Machine Learning (cs.LG), Resource (project management), Statistics - Machine Learning, Artificial Intelligence, Physics - Chemical Physics, computer.programming_language, Chemical Physics (physics.chem-ph), 010405 organic chemistry, business.industry, Suite, Probabilistic logic, Benchmarking, Python (programming language), Automation, 0104 chemical sciences, Human-Computer Interaction, Data sharing, business, Software engineering, computer, Software

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fda483aaf9408b57fb5ca5cd63c37a87
https://doi.org/10.1088/2632-2153/abedc8

المؤلفون: Robert A. Lang, Riley J. Hickman, Tao Zeng

المصدر: Physical chemistry chemical physics : PCCP. 20(17)

مصطلحات موضوعية: Physics, Hamiltonian matrix, 010304 chemical physics, General Physics and Astronomy, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Formalism (philosophy of mathematics), Theoretical physics, Vibronic coupling, Tetragonal crystal system, Molecular vibration, 0103 physical sciences, Physics::Atomic and Molecular Clusters, Condensed Matter::Strongly Correlated Electrons, Physics::Chemical Physics, Physical and Theoretical Chemistry, Eigenvalues and eigenvectors

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e6d7ce9d704e95f6a943dfe18926317e
https://pubmed.ncbi.nlm.nih.gov/29688237

المؤلفون: Riley J. Hickman, Robert A. Lang, Tao Zeng

المصدر: Computer Physics Communications. 247:106946

مصطلحات موضوعية: Physics, Jahn–Teller effect, Polyatomic ion, General Physics and Astronomy, Python (programming language), Symbolic computation, 01 natural sciences, 010305 fluids & plasmas, Theoretical physics, Tetragonal crystal system, Vibronic coupling, symbols.namesake, Hardware and Architecture, 0103 physical sciences, Homogeneous space, symbols, 010306 general physics, Hamiltonian (quantum mechanics), computer, computer.programming_language

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::5043148eedc783f9df9eabe75a9e50aa
https://doi.org/10.1016/j.cpc.2019.106946