Results 51 to 60 of about 1,103 (151)

Symmetry‐Restricted Energy Landscapes as a Benchmark for Machine Learned Interatomic Potentials

Advanced Theory and Simulations, Volume 9, Issue 8, August 2026.
We present a benchmark for assessing the physical accuracy of machine‐learned interatomic potentials. By constructing two‐dimensional potential energy surface slices along symmetry‐allowed degrees of freedom and comparing them with DFT, the benchmark reveals model strengths, weaknesses, and artifacts, providing an easily interpretable test of energy ...
Abhijith S. Parackal, Rickard Armiento, Florian Trybel   +2 more
wiley   +1 more source

ProSiteHunter: A Unified Framework for Sequence‐Based Prediction of Protein‐Nucleic Acid and Protein‐Protein Binding Sites

Advanced Science, Volume 13, Issue 48, 28 August 2026.
This study proposed a unified sequence‐based framework for protein binding site prediction, which adopted a tri‐track semantic multi‐source feature fusion strategy to effectively capture diverse macromolecular interaction sites and further improved the accuracy of antibody‐antigen interaction prediction.
Dongliang Hou, Qihang Zhen, Zexin Lv, Xinyue Cui, Suhui Wang, Minghua Hou, Zhan Zhou, Xiaogen Zhou, Guijun Zhang   +8 more
wiley   +1 more source

An exciting Approach to Theoretical Spectroscopy

Advanced Science, Volume 13, Issue 47, 24 August 2026.
ABSTRACT Theoretical spectroscopy, and more generally, electronic‐structure theory, are powerful concepts for describing the complex many‐body interactions in materials. They cover methods from ground‐state properties to lattice excitations and light‐matter interaction, including time‐resolved variants.
Martí Raya‐Moreno, Alexander Buccheri, Noah Alexy Dasch, Nasrin Farahani, Ignacio Gonzalez Oliva, Andris Gulans, Seokhyun Hong, Manoar Hossain, Hannah Kleine, Martin Kuban, Sven Lubeck, Benedikt Maurer, Pasquale Pavone, Fabian Peschel, Daria Popova‐Gorelova, Lu Qiao, Elias Richter, Santiago Rigamonti, Ronaldo Rodrigues Pela, Maximilian Schebek, Kshitij Sinha, Daniel T. Speckhard, Jan Stutz, Sebastian Tillack, Dmitry Tumakov, Jānis Užulis, Mara Voiculescu, Cecilia Vona, Mao Yang, Claudia Draxl   +29 more
wiley   +1 more source

A Kinetic–Energetic Bottleneck of Charge‐Transfer Injection Governs Energy Loss in Organic Solar Cells

Advanced Energy Materials, Volume 16, Issue 30, 12 August 2026.
Kinetic–energetic projection of time‐resolved photoluminescence reveals that charge‐transfer injection acts as a universal bottleneck in organic solar cells. A physics‐constrained Bayesian framework identifies an emergent effective CT injection rate governing the trade‐off between charge generation and nonradiative energy loss.
Rong Wang, Tobias Osterrieder, Atul Shukla, Christos L. Chochos, Vasilis G. Gregoriou, Yakun He, Hua Tang, Julian Matthias Haffner‐Schirmer, Karen Forberich, Ning Li, Thomas Heumueller, Frédéric Laquai, Jens Hauch, Safa Shoaee, Dieter Neher, Larry Lüer, Christoph J. Brabec   +16 more
wiley   +1 more source

Brain–Behavior Relationships in Children With ADHD: Resting‐state EEG Networks Underlying Executive Function and Neurological Soft Signs

Brain and Behavior, Volume 16, Issue 8, August 2026.
ABSTRACT Purpose To investigate sex‐stratified brain–behavior relationships between large‐scale functional brain network topology and executive‐motor profiles in pediatric ADHD, using a multi‐dimensional parameter exploration approach. Method Graph‐theoretical connectivity measures were derived from resting‐state EEG in 41 medication‐naïve children ...
Merve Kuz, Halit Necmi Uçar, Serap Aydın, Fatih Hilmi Çetin, Serhat Türkoğlu   +4 more
wiley   +1 more source

Supervised Restricted Data Fusion With Common, Local, and Distinct Components

Journal of Chemometrics, Volume 40, Issue 8, August 2026.
ABSTRACT In multi‐block data, the dominant sources of variation are not always most relevant to a response of interest, meaning that purely exploratory decompositions may fail to recover subtle but important response‐associated structure. We introduce PESCAR, a supervised extension of Penalised Exponential Simultaneous Component Analysis (PESCA) that ...
Fred T. G. White, Geert Roelof van der Ploeg, Anna Heintz‐Buschart, Lemeng Dong, Harro J. Bouwmeester, Age K. Smilde, Johan A. Westerhuis   +6 more
wiley   +1 more source

Machine Learning Paradigm for Advanced Battery Electrolyte Development

Carbon Energy, Volume 8, Issue 8, August 2026.
Electrolyte materials determine ion transport kinetics within the bulk and interphases, ultimately influencing the performance of battery systems. As data‐driven paradigms increasingly reshape materials discovery, this review provides an application‐oriented exploration of the intersection between machine learning and electrolyte science. By evaluating
Chang Su, Mengfan Pei, Keyu Chen, Xigao Jian, Fangyuan Hu   +4 more
wiley   +1 more source

Invariant Measure and Universality of the 2D Yang–Mills Langevin Dynamic

Communications on Pure and Applied Mathematics, Volume 79, Issue 8, Page 1973-2102, August 2026.
ABSTRACT We prove that the Yang–Mills (YM) measure for the trivial principal bundle over the two‐dimensional torus, with any connected, compact structure group, is invariant for the associated renormalised Langevin dynamic. Our argument relies on a combination of regularity structures, lattice gauge‐fixing and Bourgain's method for invariant measures ...
Ilya Chevyrev, Hao Shen
wiley   +1 more source

Edge‐Length Preserving Embeddings of Graphs Between Normed Spaces

Journal of Graph Theory, Volume 112, Issue 4, Page 491-506, August 2026.
ABSTRACT The concept of graph embeddability, initially formalized by Belk and Connelly and later expanded by Sitharam and Willoughby, extends the question of embedding finite metric spaces into a given normed space. A finite simple graph G = ( V , E ) is said to be ( X , Y )‐embeddable if any set of induced edge lengths from an embedding of G into a ...
Sean Dewar, Eleftherios Kastis, Derek Kitson, William Sims   +3 more
wiley   +1 more source

Controlling Collective Quasiparticle Dynamics Beyond Decoherence in Topological Interfaces

Laser &Photonics Reviews, Volume 20, Issue 16, 21 August 2026.
Gold nanoparticles placed above a deformed honeycomb plasmonic crystal couple to a chiral topological interface mode. The pseudospin‐split bands ψ+/ ψ− encode spin‐momentum locking, so emitters radiate directionally along the domain wall and share a common phase.
Fatemeh Davoodi
wiley   +1 more source