Resource type: journal_article Keyword: molecular dynamics simulation
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2 records found.

s41524-025-01606-5.pdf
Scaling Law of Sim2Real transfer learning in expanding computational materials databases for real-world predictions
Article
Creator
Shunya Minami ORCID ; Yoshihiro Hayashi ORCID ; Stephen Wu ORCID ; Kenji Fukumizu ; Hiroki Sugisawa ; Masashi Ishii SAMURAI ORCID ; Isao Kuwajima SAMURAI ORCID ; Kazuya Shiratori ; Ryo Yoshida ORCID
Keyword
molecular dynamics simulation, scaling law of simulation- to-real, Sim2Real, transfer learning, PoLyInfo
Date published
2025-05-24
Updated at
2025-06-13 16:30:25 +0900
74_Roadmap_J Phys Energy 2023_Roadmap on molecular modelling of electrochemical energy materials.pdf
2023 Roadmap on molecular modelling of electrochemical energy materials
Article
Creator
Chao Zhang ; Jun Cheng ; Yiming Chen ; Maria K Y Chan ; Qiong Cai ; Rodrigo P Carvalho ; Cleber F N Marchiori ; Daniel Brandell ; C Moyses Araujo ; Ming Chen ; Xiangyu Ji ; Guang Feng ; Kateryna Goloviznina ; Alessandra Serva ; Mathieu Salanne ; Toshihiko Mandai SAMURAI ORCID ; Tomooki Hosaka ; Mirna Alhanash ; Patrik Johansson ; Yun-Ze Qiu ; Hai Xiao ; Michael Eikerling ; Ryosuke Jinnouchi ; Marko M Melander ; Georg Kastlunger ; Assil Bouzid ; Alfredo Pasquarello ; Seung-Jae Shin ; Minho M Kim ; Hyungjun Kim ; Kathleen Schwarz ; Ravishankar Sundararaman
Keyword
electrochemical interfaces, density-functional theory, molecular dynamics simulation, electrochemical energy storage, machine learning, electrocatalysis
Date published
2023-10-01
Updated at
2024-03-22 00:53:39 +0900