Results 61 to 70 of about 1,348 (180)

Machine Learning Interatomic Potentials for Energy Materials: Architectures, Training Strategies, and Applications

Advanced Energy Materials, EarlyView.
Machine learning interatomic potentials bridge quantum accuracy and computational efficiency for materials discovery. Architectures from Gaussian process regression to equivariant graph neural networks, training strategies including active learning and foundation models, and applications in solid‐state electrolytes, batteries, electrocatalysts ...
In Kee Park, Saeed Pourasad, Jinhong Mun, Arunkumar Chitteth Rajan, Tae Hyeon Park, Anand Rohit, Mohammad Zafari, Tan‐Lien Pham, Eunjae Jung, Bonseung Koo, Miran Ha, Gi Beom Sim, Hyun Gyu Park, Won Woong Choi, Kwanghyeon Jo, Soohaeng Yoo Willow, David ChangMo Yang, Chang Woo Myung, Geunsik Lee, Kwang S. Kim   +19 more
wiley   +1 more source

A Large Scale Multi‐Modal Workflow for Battery Characterization: From Concept to Implementation

Advanced Energy Materials, EarlyView.
Isolated characterization techniques produce independent datasets and single‐property insights. However, progressively more holistic interpretations of battery‐material behavior is needed in the future. Here we demonstrate a coordinated multimodal workflow enabling the correlation of heterogeneous datasets and the construction of multidimensional ...
François Cadiou, Cinthya Herrera, Duncan Atkins, Elixabete Ayerbe, Giorgio Baraldi, Stéphanie Belin, Anass Benayad, Didier Blanchard, Federico Capone, Ennio Capria, Isidora Cekic‐Laskovic, Robert Dominko, Kristina Edström, Ajay Gautam, Lukas Helfen, Antonella Iadecola, Quentin Jacquet, Gregor Kapun, Xinyu Li, Aleksandar Matic, Nataliia Mozhzhukhina, Andrew J. Naylor, Poul Norby, Chris O'Keefe, Alexandre Ponrouch, Jean‐Pascal Rueff, Elena Tchernykova, Deyana Tchitchekova, Israel Temprano, Nikita Vostrov, Marnix Wagemaker, Martin Winter, Christian Wölke, Tejs Vegge, Sandrine Lyonnard   +34 more
wiley   +1 more source

Sampling Strategy: An Overlooked Factor Affecting Artificial Intelligence Prediction Accuracy of Peptides’ Physicochemical Properties

Advanced Intelligent Discovery, EarlyView.
This study reveals that sampling strategy (i.e., sampling size and approach) is a foundational prerequisite for building accurate and generalizable AI models in peptide discovery. Reaching a threshold of 7.5% of the total tetrapeptide sequence space was essential to ensure reliable predictions.
Meiru Yan, Ankeer Abuduhebaier, Haojin Zhou, Jiaqi Wang   +3 more
wiley   +1 more source

Toward Predictable Nanomedicine: Current Forecasting Frameworks for Nanoparticle–Biology Interactions

Advanced Intelligent Discovery, EarlyView.
Predictive models successfully screen nanoparticles for toxicity and cellular uptake. Yet, complex biological dynamics and sparse, nonstandardized data limit their accuracy. The field urgently needs integrated artificial intelligence/machine learning, systems biology, and open‐access data protocols to bridge the gap between materials science and safe ...
Mariya L. Ivanova, Michael Nicholls, Nicola Russo, Gueorgui Mihaylov, Konstantin Nikolic   +4 more
wiley   +1 more source

Cell Segmentation Beyond 2D—A Review of the State‐of‐the‐Art

Advanced Intelligent Discovery, EarlyView.
Cell segmentation underpins many biological image analysis tasks, yet most deep learning methods remain limited to 2D despite the inherently 3D nature of cellular processes. This review surveys segmentation approaches beyond 2D, comparing 2.5D and fully 3D methods, analyzing 31 models and 32 volumetric datasets, and introducing a unified reference ...
Fabian Schmeisser, Haseeb Muhammad, Junaid Younas, Gillian Lovell, Bianca Migliori, Andreas Dengel, Sheraz Ahmed   +6 more
wiley   +1 more source

AI‐Guided Co‐Optimization of Advanced Field‐Effect Transistors: Bridging Material, Device, and Fabrication Design

Advanced Intelligent Discovery, EarlyView.
This article outlines how artificial intelligence could reshape the design of next‐generation transistors as traditional scaling reaches its limits. It discusses emerging roles of machine learning across materials selection, device modeling, and fabrication processes, and highlights hierarchical reinforcement learning as a promising framework for ...
Shoubhanik Nath, Shauryaraj K. Jilkar, Aditya Udgaonkar, Yu (Joe) Lu, Ali Mesbah   +4 more
wiley   +1 more source

Discreteness, Computation, and Rules of Life for Self-Organization Dynamics Beyond Equilibrium. [PDF]

Newton
Youk H.
europepmc   +1 more source

AI‐BioMech: Deep Learning Prediction of Mechanical Behavior in Aperiodic Biological Cellular Materials

Advanced Intelligent Discovery, EarlyView.
AI‐BioMech is a deep learning framework that predicts the mechanical behavior of biological cellular materials directly from 2D images. By replacing traditional finite element analysis with semantic segmentation, it identifies stress and strain distributions with 99% accuracy, offering a high‐speed, scalable alternative for analyzing complex, aperiodic
Haleema Sadia, Marcelo A. Dias, Parvez Alam   +2 more
wiley   +1 more source

Mathematical and computational modeling of biosystems at different levels of organization. [PDF]

Vavilovskii Zhurnal Genet Selektsii
Lashin SA, Ivanov RA, Matushkin YG.
europepmc   +1 more source

Generative and Experimental Validation of High Refractive Index Polymers via Domain Knowledge Approach with Small Data

Advanced Intelligent Discovery, EarlyView.
This research demonstrates that the combination of domain knowledge–based multiple regression, multi‐objective Bayesian optimization, and generative models is a suitable prediction tool for candidates of high refractive index polymers, even with the constraints in the model trained on limited data. The experimental validation can reproduce the proposed
Takuya Yokoo, Seigo Watanabe, Hana Matsunaga, Kenichi Oyaizu   +3 more
wiley   +1 more source