Results 131 to 140 of about 162,162 (276)

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

Interpretability and Representability of Commutative Algebra, Algebraic Topology, and Topological Spectral Theory for Real‐World Data

Advanced Intelligent Discovery, EarlyView.
This article investigates how persistent homology, persistent Laplacians, and persistent commutative algebra reveal complementary geometric, topological, and algebraic invariants or signatures of real‐world data. By analyzing shapes, synthetic complexes, fullerenes, and biomolecules, the article shows how these mathematical frameworks enhance ...
Yiming Ren, Guo‐Wei Wei
wiley   +1 more source

RAMS: Residual‐Based Adversarial‐Gradient Moving Sample Method for Scientific Machine Learning in Solving Partial Differential Equations

Advanced Intelligent Discovery, EarlyView.
We propose a residual‐based adversarial‐gradient moving sample (RAMS) method for scientific machine learning that treats samples as trainable variables and updates them to maximize the physics residual, thereby effectively concentrating samples in inadequately learned regions.
Weihang Ouyang, Min Zhu, Wei Xiong, Si‐Wei Liu, Lu Lu   +4 more
wiley   +1 more source

Explaining the Origin of Negative Poisson's Ratio in Amorphous Networks With Machine Learning

Advanced Intelligent Discovery, EarlyView.
This review summarizes how machine learning (ML) breaks the “vicious cycle” in designing auxetic amorphous networks. By transitioning from traditional “black‐box” optimization to an interpretable “AI‐Physics” closed‐loop paradigm, ML is shown to not only discover highly optimized structures—such as all‐convex polygon networks—but also unveil hidden ...
Shengyu Lu, Xiangying Shen
wiley   +1 more source

The Role of Chemistry Across Disciplines From Humanities to Life Sciences in Understanding Complexity and Emergence

Angewandte Chemie, EarlyView.
This study explores the origins of life by linking prebiotic chemistry, the emergence of information‐carrying molecules such as RNA and proteins, and philosophical questions about consciousness. The study emphasizes the role of molecular evolution in the Central Dogma and provides insights into the chemical origins of biology and the basis of life's ...
Harald Schwalbe, Josef Wachtveitl, Alexander Heckel, Florian Buhr, Sabrina Toews, Thomas M. Schimmer   +5 more
wiley   +2 more sources

Harnessing Machine Learning to Understand and Design Disordered Solids

Advanced Intelligent Discovery, EarlyView.
This review maps the dynamic evolution of machine learning in disordered solids, from structural representations to generative modeling. It explores how deep learning and model explainability transform property prediction into profound physical insight.
Muchen Wang, Yue Fan
wiley   +1 more source

Induced Photoelectron Circular Dichroism as a Probe for Distinguishing Diastereotopic Lone Electron Pairs

Angewandte Chemie, EarlyView.
Gas‐phase complexation of chiral methyloxirane by achiral phenol results in induced chiroptical response of phenol. Two pseudo enantiomer complexes are observed, corresponding to hydrogen bonding from phenol to either of the lone electron pair of the methyloxirane oxygen, denoted as Pro R and Pro S, with opposite chiral deformation of phenol and ...
Etienne Rouquet, Valéria Lepère, Gustavo A. Garcia, Laurent Nahon, Rodolphe Vuilleumier, Anne Zehnacker   +5 more
wiley   +2 more sources

Biomarker‐Agnostic Detection of Ovarian Cancer from Blood Plasma Using a Machine Learning‐Driven Electronic Nose

Advanced Intelligent Systems, EarlyView.
This study introduces a biomarker‐agnostic diagnostic strategy for ovarian cancer, utilizing a machine learning‐enhanced electronic nose to analyze volatile organic compound signatures from blood plasma. By overcoming the dependence on specific biomarkers, this approach enables accurate detection, staging, and cancer type differentiation, offering a ...
Ivan Shtepliuk, Lingyin Meng, Christer Borgfeldt, Jens Eriksson, Donatella Puglisi   +4 more
wiley   +1 more source

Robot‐Assisted Doppler Optical Coherence Tomography for Intraoperative Evaluation of Microvascular Anastomoses

Advanced Intelligent Systems, EarlyView.
This work presents a robot‐assisted Doppler optical coherence tomography system for autonomous, wide‐field intraoperative assessment of microvascular anastomoses. Machine‐vision–guided probe positioning and adaptive scan planning enable three‐dimensional structural and hemodynamic imaging over extended vessel segments.
Xiaochen Li, Yong Huang, Lu Liu, Danling Tong, Juyi Wang, Meng Li, Yujie Bai, Dedi Tong, Shan Zhu, Shanlin Chen, Qun Hao   +10 more
wiley   +1 more source

Bayesian Optimisation for the Experimental Sciences: A Practical Guide to Data‐Efficient Optimisation of Laboratory Workflows

Advanced Intelligent Systems, EarlyView.
This study provides an introduction to Bayesian optimisation targeted for experimentalists. It explains core concepts, surrogate modelling, and acquisition strategies, and addresses common real‐world challenges such as noise, constraints, mixed variables, scalability, and automation.
Chuan He, Martin Singull, T. Jesper Jacobsson   +2 more
wiley   +1 more source