Results 201 to 210 of about 8,521,646 (245)

A Critical Assessment of Bonding Descriptors for Predicting Materials Properties

Advanced Intelligent Discovery, EarlyView.
The impact of new bonding descriptors in machine learning models for predicting material properties is assessed. Improvements are validated using significance tests, and new, intuitive descriptors for screening lattice thermal conductivity and projected force constants are introduced.
Aakash Ashok Naik, Nidal Dhamrait, Katharina Ueltzen, Christina Ertural, Philipp Benner, Gian‐Marco Rignanese, Janine George   +6 more
wiley   +1 more source

Repulsive inverse-distance interatomic interaction from many-body quantum electrodynamics. [PDF]

Sci Adv
Di Cairano L, Gori M, Karimpour R, Tkatchenko A.   +3 more
europepmc   +1 more source

Multimodal Learning with Rashomon Analysis for Battery Discharge Capacity Prediction

Advanced Intelligent Discovery, EarlyView.
Multimodal fusion integrates composition, crystal‐structure, and radial‐distribution descriptors to predict battery discharge capacity. Rashomon analysis across near‐optimal models reveals that explanatory variation is structured rather than arbitrary, separating stable mechanistic signals from model‐contingent attributions and providing a more ...
Jue Gong, Lejia Wang, Tianqing Zhu, Keith Butler, Sichao Li   +4 more
wiley   +1 more source

Atomistic machine learning with irreducible Cartesian natural tensors. [PDF]

Nat Commun
Chen Q, Pattamatta ASLS, Wang B, Srolovitz DJ, Wen M.   +4 more
europepmc   +1 more source

Probing Machine Learning Interatomic Potentials on Ion Transport Properties

Advanced Intelligent Discovery, EarlyView.
We perform a systematic benchmark of six state‐of‐the‐art universal machine learning interatomic potentials on their ability to predict ion transport properties in lithium‐ and sodium‐based superionic conductors relevant to all‐solid‐state batteries.
Ogheneyoma Aghoghovbia, Ming Hu, Adji Bousso Dieng   +2 more
wiley   +1 more source

Replacing Quantum Chemistry With Machine-Learned Interatomic Potentials: Revolution or Evolution? [PDF]

ACS Cent Sci
Medford AJ, Sholl DS.
europepmc   +1 more source

From Data to Discovery: Machine Learning–Enabled Intelligent Characterization of Two‐Dimensional Materials

Advanced Intelligent Discovery, EarlyView.
Machine learning serves as a central engine for the intelligent characterization of two‐dimensional materials by integrating multimodal techniques, including optical microscopy, spectroscopy, electron microscopy, and scanning probe microscopy (SPM). This unified framework enables automated, high‐throughput, and quantitative extraction of structural ...
Zhi‐Long Cao, Jia‐Xu Yan
wiley   +1 more source

A unified machine-learning framework for ab initio multiscale modeling of liquids. [PDF]

Proc Natl Acad Sci U S A
Bui AT, Cox SJ.
europepmc   +1 more source

Multiscale and Multi‐Timestep Switching of Multiple Machine Learning Force Fields for Artificial Intelligence‐Driven Materials Simulations

Advanced Intelligent Discovery, EarlyView.
Deep Potential model switching accelerates molecular dynamics by using a faster 4 Å model for most timesteps and periodically applying a high‐accuracy 6 Å model. Validation on solid TiO2 and liquid PEG shows preserved RDF correlations and stable NPT behavior, while NVE energy‐drift analyses identify cases requiring additional validation.
Ryuya Kanda, Megumu Yamazaki, Yuta Yoshimoto, Shintaro Izumi, Atsuki Inoue, Hiroshi Kawaguchi, Yasufumi Sakai   +6 more
wiley   +1 more source

Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation

Advanced Intelligent Discovery, EarlyView.
Predicting a crystal’s structure from composition alone is a long‐standing challenge in materials discovery. The CSP180 benchmark of 180 inorganic crystals evaluates thirteen crystal structure prediction algorithms requiring no density functional theory (DFT) against DFT‐based baselines across twelve metrics.
Lai Wei, Sadman Sadeed Omee, Rongzhi Dong, Nihang Fu, Yuqi Song, Edirisuriya M. Dilanga Siriwardane, Meiling Xu, Ming Hu, Chris Wolverton, Jianjun Hu   +9 more
wiley   +1 more source