Works matching IS 2057-3960 AND VI 11 AND IP 1 AND DT 2025

Results: 233

Refining coarse-grained molecular topologies: a Bayesian optimization approach.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01729-9

By:

Ray, Pranoy;
Generale, Adam P.;
Vankireddy, Nikhith;
Asoma, Yuichiro;
Nakauchi, Masataka;
Lee, Haein;
Yoshida, Katsuhisa;
Okuno, Yoshishige;
Kalidindi, Surya R.

Publication type:

Article

Cross-modality material embedding loss for transferring knowledge between heterogeneous material descriptors.

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NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01723-1

By:

Na, Gyoung S.

Publication type:

Article

Multiscale computational framework linking alloy composition to microstructure evolution via machine learning and nanoscale analysis.

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NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01730-2

By:

Wang, Jaemin;
Kwon, Hyeonseok;
Oh, Sang-Ho;
Lee, Jae Heung;
Yun, Dae Won;
Lee, Hyungsoo;
Seo, Seong-Moon;
Yoo, Young-Soo;
Jeong, Hi Won;
Kim, Hyoung Seop;
Lee, Byeong-Joo

Publication type:

Article

Technical review: Time-dependent density functional theory for attosecond physics ranging from gas-phase to solids.

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NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01715-1

By:

Sato, Shunsuke A.;
Hübener, Hannes;
De Giovannini, Umberto;
Rubio, Angel

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Article

Stochastic 3D reconstruction of cracked polycrystalline NMC particles using 2D SEM data.

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NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01695-2

By:

Rieder, Philipp;
Furat, Orkun;
Usseglio-Viretta, Francois L. E.;
Allen, Jeffery;
Weddle, Peter J.;
Finegan, Donal P.;
Smith, Kandler;
Schmidt, Volker

Publication type:

Article

A neural master equation framework for multiscale modeling of molecular processes: application to atomic-scale plasma processes.

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NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01677-4

By:

Nath, Shoubhanik;
Vella, Joseph R.;
Graves, David B.;
Mesbah, Ali

Publication type:

Article

Dynamical approach to realize room-temperature superconductivity in LaH10.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01725-z

By:

Xie, Chendi;
Smith, Adam D.;
Yan, Haoran;
Chen, Wei-Chih;
Wang, Yao

Publication type:

Article

Accelerating structure relaxation in chemically disordered materials with a chemistry-driven model.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01694-3

By:

An, Liying;
Ma, Huan;
Liu, Jinjia;
Guo, Wenping;
Wen, Xiaodong

Publication type:

Article

Unified physio-thermodynamic descriptors via learned CO2 adsorption properties in metal-organic frameworks.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01700-8

By:

Lin, Emily;
Zhong, Yang;
Chen, Gang;
Deng, Sili

Publication type:

Article

High-accuracy physical property prediction for pure organics via molecular representation learning: bridging data to discovery.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01720-4

By:

Ou, Qi;
Wang, Hongshuai;
Zhuang, Minyang;
Chen, Shangqian;
Liu, Lele;
Wang, Ning;
Gao, Zhifeng

Publication type:

Article

Breathing ferroelectricity induced topological valley states in kagome niobium halide monolayers.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01717-z

By:

Wang, Kai-Qi;
Zheng, Jun-Ding;
Tong, Wen-Yi;
Duan, Chun-Gang

Publication type:

Article

A process-synergistic active learning framework for high-strength Al-Si alloys design.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01721-3

By:

Cai, Jianming;
Han, Mengxia;
Yan, Xirui;
Chen, Yan;
Li, Daoxiu;
Zhao, Kai;
Zhang, Dongqing;
Hu, Kaiqi;
Sua, Heng Han;
Jun, Hieng Kiat;
Xie, Kewei;
Liu, Guiliang;
Liu, Xiangfa;
Liu, Sida

Publication type:

Article

Global atomic structure optimization through machine-learning-enabled barrier circumvention in extra dimensions.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01656-9

By:

Larsen, Casper;
Kaappa, Sami;
Vishart, Andreas Lynge;
Bligaard, Thomas;
Jacobsen, Karsten Wedel

Publication type:

Article

Two-dimensional Weyl and type-III Dirac semimetals in BaCu monolayer and twisted α/β-BaCu/BN systems.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01716-0

By:

Liang, Yiwei;
Lin, Xinyan;
Wan, Biao;
Jia, Yujin;
Qian, Yuting;
Shao, Dexi;
Gou, Huiyang

Publication type:

Article

First principles study of dielectric properties of ferroelectric perovskite oxides with extended Hubbard interactions.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01711-5

By:

Choi, Min Chul;
Yang, Wooil;
Son, Young-Woo;
Park, Se Young

Publication type:

Article

Photo-induced manipulation and relaxation dynamics of Weyl-semimetals.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01708-0

By:

Šebesta, Jakub;
Grånäs, Oscar

Publication type:

Article

Hamiltonian transformation for accurate and efficient band structure interpolation.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01684-5

By:

Wu, Kai;
Li, Yingzhou;
Wu, Wentiao;
Lin, Lin;
Hu, Wei;
Yang, Jinlong

Publication type:

Article

Information-entropy-driven generation of material-agnostic datasets for machine-learning interatomic potentials.

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NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01602-9

By:

P. A. Subramanyam, Aparna;
Perez, Danny

Publication type:

Article

Teaching oxidation states to neural networks.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01709-z

By:

Malica, Cristiano;
Marzari, Nicola

Publication type:

Article

Machine learning accelerated descriptor design for catalyst discovery in CO2 to methanol conversion.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01664-9

By:

Pisal, Prajwal;
Krejčí, Ondřej;
Rinke, Patrick

Publication type:

Article

Simulation of intercalation and phase transitions in nano-porous, polycrystalline agglomerates.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01707-1

By:

Daubner, Simon;
Weichel, Marcel;
Reder, Martin;
Schneider, Daniel;
Huang, Qi;
Cohen, Alexander E.;
Bazant, Martin Z.;
Nestler, Britta

Publication type:

Article

Data-driven microstructural optimization of Ag-Bi-I perovskite-inspired materials.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01701-7

By:

Nandishwara, Kshithij Mysore;
Cheng, Shuan;
Liu, Pengjun;
Zhu, Huimin;
Guo, Xiaoyu;
Massabuau, Fabien C.-P.;
Hoye, Robert L. Z.;
Sun, Shijing

Publication type:

Article

Machine learning-driven molecular dynamics decodes thermal tuning in graphene foam composites.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01710-6

By:

Zhang, Pingyang;
Zhang, Shaodong;
Qin, Yihan;
Du, Tingting;
Wei, Lei;
Li, Xiangyu

Publication type:

Article

High-throughput discovery of perturbation-induced topological magnons.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01706-2

By:

Karaki, Mohammed J.;
Fahmy, Ahmed E.;
Williams, Archibald J.;
Haravifard, Sara;
Goldberger, Joshua E.;
Lu, Yuan-Ming

Publication type:

Article

Enhancing transferability of machine learning-based polarizability models in condensed-phase systems via atomic polarizability constraint.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01705-3

By:

Fang, Mandi;
Zhang, Yinqiao;
Fan, Zheyong;
Tan, Daquan;
Cao, Xiaoyong;
Wei, Chunlei;
Xu, Nan;
He, Yi

Publication type:

Article

Dynamic oxygen-redox evolution of cathode reactions based on the multistate equilibrium potential model.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01714-2

By:

Ran, Nian;
Li, Chengbo;
Cui, Qinwen;
Xue, Dezhen;
Liu, Jianjun

Publication type:

Article

A multi-objective synergistic design for low modulus and high yield strength in complex concentrated alloys.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01713-3

By:

Yin, Qingfeng;
Wu, Yuan;
Wu, Honghui;
Zhang, Xiaobin;
Jiang, Suihe;
Wang, Hui;
Liu, Xiongjun;
Lu, Zhaoping

Publication type:

Article

P̂T̂ symmetry controlled magnetic order switching.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01699-y

By:

Niu, Ziyu;
Sun, Jing;
Zhang, Zekun;
Zheng, Xiaohong;
Jing, Xixiang;
Wan, Jingjing;
Wang, Jing;
Shi, Junqin;
Liu, Li-min;
Liu, Weimin;
Fan, Xiaoli;
Cao, Tengfei

Publication type:

Article

Materials design with target-oriented Bayesian optimization.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01704-4

By:

Tian, Yuan;
Li, Tongtong;
Pang, Jianbo;
Zhou, Yumei;
Xue, Dezhen;
Ding, Xiangdong;
Lookman, Turab

Publication type:

Article

Discovery of liquid crystalline polymers with high thermal conductivity using machine learning.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01671-w

By:

Maeda, Hayato;
Wu, Stephen;
Marui, Rika;
Yoshida, Erina;
Hatakeyama-Sato, Kan;
Nabae, Yuta;
Nakagawa, Shiori;
Ryu, Meguya;
Ishige, Ryohei;
Noguchi, Yoh;
Hayashi, Yoshihiro;
Ishii, Masashi;
Kuwajima, Isao;
Jiang, Felix;
Vu, Xuan Thang;
Ingebrandt, Sven;
Tokita, Masatoshi;
Morikawa, Junko;
Yoshida, Ryo;
Hayakawa, Teruaki

Publication type:

Article

Learning atomic forces from uncertainty-calibrated adversarial attacks.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01703-5

By:

Cezar, Henrique Musseli;
Bodenstein, Tilmann;
Sveinsson, Henrik Andersen;
Ledum, Morten;
Reine, Simen;
Bore, Sigbjørn Løland

Publication type:

Article

Optimization of Coulomb energies in gigantic configurational spaces of multi-element ionic crystals.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01690-7

By:

Köster, Konstantin;
Binninger, Tobias;
Kaghazchi, Payam

Publication type:

Article

Pretrained E(3)-equivariant message-passing neural networks with multi-level representations for organic molecule spectra prediction.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01698-z

By:

Xu, Yuzhi;
Bian, Daqian;
Ju, Cheng-Wei;
Zhao, Fanyu;
Xie, Pujun;
Wang, Yuanqing;
Hu, Wei;
Sun, Zhenrong;
Zhang, John Z. H.;
Zhu, Tong

Publication type:

Article

A machine learning approach to designing and understanding tough, degradable polyamides.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01696-1

By:

Amamoto, Yoshifumi;
Koganemaru, Chie;
Kojio, Ken;
Takahara, Atsushi;
Yamamoto, Sayoko;
Okazawa, Kazuki;
Tsuji, Yuta;
Aritake, Toshimitsu;
Terayama, Kei

Publication type:

Article

Transition state structure detection with machine learningś.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01693-4

By:

Si, Yitao;
Ma, Yiding;
Yu, Tao;
Wu, Yifan;
Liu, Yingzhe;
Lai, Weipeng;
Zhang, Zhixiang;
Shi, Jinwen;
Guo, Liejin;
Prezhdo, Oleg V.;
Liu, Maochang

Publication type:

Article

Machine learning and data-driven methods in computational surface and interface science.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01691-6

By:

Hörmann, Lukas;
Stark, Wojciech G.;
Maurer, Reinhard J.

Publication type:

Article

Addressing data scarcity in nanomaterial segmentation networks with differentiable rendering and generative modeling.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01702-6

By:

Possart, Dennis;
Mill, Leonid;
Vollnhals, Florian;
Hildebrand, Tor;
Suter, Peter;
Hoffmann, Mathis;
Utz, Jonas;
Augsburger, Daniel;
Thies, Mareike;
Gu, Mingxuan;
Wagner, Fabian;
Sarau, George;
Christiansen, Silke;
Breininger, Katharina

Publication type:

Article

Virtual experiments in computational magnetism with mag2exp.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01686-3

By:

Holt, Samuel J. R.;
Lang, Martin;
Loudon, James C.;
Hicken, Thomas J.;
Suess, Dieter;
Cortés-Ortuño, David;
Pathak, Swapneel A.;
Beg, Marijan;
Zulfiqar, Kauser;
Fangohr, Hans

Publication type:

Article

Data-driven low-rank approximation for the electron-hole kernel and acceleration of time-dependent GW calculations.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01680-9

By:

Hou, Bowen;
Wu, Jinyuan;
Chang Lee, Victor;
Guo, Jiaxuan;
Liu, Luna Y.;
Qiu, Diana Y.

Publication type:

Article

Machine learning revealed giant thermal conductivity reduction by strong phonon localization in two-angle disordered twisted multilayer graphene.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01678-3

By:

Wang, Jingwen;
Zhu, Zheng;
Jiang, Tianran;
Chen, Ke

Publication type:

Article

Agent-based multimodal information extraction for nanomaterials.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01674-7

By:

Odobesku, R.;
Romanova, K.;
Mirzaeva, S.;
Zagorulko, O.;
Sim, R.;
Khakimullin, R.;
Razlivina, J.;
Dmitrenko, A.;
Vinogradov, V.

Publication type:

Article

NeuralMag: an open-source nodal finite-difference code for inverse micromagnetics.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01688-1

By:

Abert, C.;
Bruckner, F.;
Voronov, A.;
Lang, M.;
Pathak, S. A.;
Holt, S.;
Kraft, R.;
Allayarov, R.;
Flauger, P.;
Koraltan, S.;
Schrefl, T.;
Chumak, A.;
Fangohr, H.;
Suess, D.

Publication type:

Article

Author Correction: Shotgun crystal structure prediction using machine-learned formation energies.

Published in:

2025

By:

Liu, Chang;
Tamaki, Hiromasa;
Yokoyama, Tomoyasu;
Wakasugi, Kensuke;
Yotsuhashi, Satoshi;
Kusaba, Minoru;
Oganov, Artem R.;
Yoshida, Ryo

Publication type:

Correction Notice

Discovery of new high-pressure phases – integrating high-throughput DFT simulations, graph neural networks, and active learning.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01682-7

By:

Chen, Ching-Chien;
Appleton, Robert J.;
Mishra, Saswat;
Nykiel, Kat;
Strachan, Alejandro

Publication type:

Article

Author Correction: Scaling Law of Sim2Real transfer learning in expanding computational materials databases for real-world predictions.

Published in:

2025

By:

Minami, Shunya;
Hayashi, Yoshihiro;
Wu, Stephen;
Fukumizu, Kenji;
Sugisawa, Hiroki;
Ishii, Masashi;
Kuwajima, Isao;
Shiratori, Kazuya;
Yoshida, Ryo

Publication type:

Correction Notice

Uncovering multiscale structure-property correlations via active learning in scanning tunneling microscopy.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01642-1

By:

Narasimha, Ganesh;
Kong, Dejia;
Regmi, Paras;
Jin, Rongying;
Gai, Zheng;
Vasudevan, Rama;
Ziatdinov, Maxim

Publication type:

Article

Inverse mapping of properties to composition through generative modeling for designing molten salts.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01638-x

By:

Barra, Julian;
Chahal, Rajni;
Banerjee, Shubhojit;
Lupo Pasini, Massimiliano;
Irle, Stephan;
Lam, Stephen

Publication type:

Article

LLM-Prop: predicting the properties of crystalline materials using large language models.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01536-2

By:

Niyongabo Rubungo, Andre;
Arnold, Craig;
Rand, Barry P.;
Dieng, Adji Bousso

Publication type:

Article

Creation and control of valley currents in graphene by few cycle light pulses.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01689-0

By:

Gill, Deepika;
Sharma, Sangeeta;
Dewhurst, Kay;
Shallcross, Sam

Publication type:

Article

Massive discovery of crystal structures across dimensionalities by leveraging vector quantization.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01613-6

By:

Qiu, ZiJie;
Jin, Luozhijie;
Du, Zijian;
Chen, Hongyu;
Mao, Guanyao;
Cen, Yan;
Sun, Siqi;
Mei, Yongfeng;
Zhang, Hao

Publication type:

Article