Results 111 to 120 of about 52,299 (258)

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Overcoming Artificial Structures in Resolution‐Enhanced Hi‐C Data by Signal Decomposition and Multi‐Scale Attention

Advanced Science, EarlyView.
Deep‐learning‐based signal enhancement is an effective way to recover high‐resolution details from a low‐resolution chromatin contact map. However, due to computational challenges, existing methods commonly divide up the contact map into small patches and create artificial discontinuities at patch boundaries.
Qinyao Li, Kelly Yichen Li, Chiara Nicoletti, Stephen Kwok‐Wing Tsui, Pier Lorenzo Puri, Qin Cao, Kevin Y. Yip   +6 more
wiley   +1 more source

Broadening Hard‐Magnet Discovery Beyond Symmetry Constraints via Unified Effective Anisotropy

Advanced Science, EarlyView.
A unified effective‐anisotropy descriptor (Keff) extends hard‐magnet screening across all seven crystal systems, beyond the uniaxial restriction of conventional searches. Machine‐learning screening of 9320 known ferromagnets and diffusion‐model generation together yield 38 rare‐earth‐free or ‐lean candidates with DFT‐validated magnetic hardness (κ > 1),
Hojae Kim, Hyeondeok Shin, Kyungju Nam, Seunghyo Noh, Donghwi Kim, Yousung Jung   +5 more
wiley   +1 more source

High‐Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation

Advanced Science, EarlyView.
ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan, Tian Zhang, Jiawei Dong, Yubao Xie, Kaifeng Zhong, Wei Guan, Haiqiao Wei, Changcheng Fu, Yaqiong Su   +8 more
wiley   +1 more source

Data‐Driven Modeling of Composition–Processing–Microstructure Relations for Recycled Aluminum Cast Alloys

Advanced Science, EarlyView.
Interpretable machine learning reveals how composition and processing govern the formation and microstructural burden of Fe‐rich intermetallic compounds in recycled Al–Si–Fe–Mn alloys. By separating morphology selection from morphology‐conditioned burden partitioning, this framework shows that identical Fe contents can yield different intermetallic ...
Jaemin Wang, Waleed Mohammed, Dierk Raabe   +2 more
wiley   +1 more source

Highly accurate anomaly based intrusion detection through integration of the local outlier factor and convolutional neural network. [PDF]

Sci Rep
Rabih R, Vahdat-Nejad H, Mansoor W, Joloudari JH.   +3 more
europepmc   +1 more source

A Versatile‐Designable Framework for Active and Programmable Shape‐Morphing Soft Matter Systems: From Inverse Design to Closed‐Loop Control

Advanced Science, EarlyView.
A versatile framework integrates addressable electrothermal actuation and strain‐constraint mechanisms to construct programmable shape‐morphing soft matter systems. By combining an analytical inverse design strategy for high‐fidelity 3D surface reconstruction with deep learning‐based closed‐loop control, this approach enables zero‐energy shape locking,
Kai Liu, Peiling Xie, Ruitong Song, Banghan Liu, Rui Guo, Jiu‐an Lv   +5 more
wiley   +1 more source

Assessing Strengths and Limitations of Magnetoencephalography Source Imaging With Intracerebral EEG

Advanced Science, EarlyView.
Simultaneous MEG and stereotactic EEG (SEEG) recordings provide a direct validation framework for MEG source imaging in focal epilepsy. Virtual SEEG signals derived from MEG reconstructions reveal significant agreement with intracranial measures of spike localization, resting‐state oscillations, and functional connectivity, while also identifying ...
Jawata Afnan, Maria Fratello, Francesca Bonini, Samuel Medina Villalon, Zhengchen Cai, Jean‐Marc Lina, Jean‐Michel Badier, Fabrice Bartolomei, Jean Gotman, Christian G. Bénar, Christophe Grova   +10 more
wiley   +1 more source

Automating Chemical Reasoning in High‐Throughput Phase Identification With a Probabilistic, LLM‐Guided Framework

Advanced Science, EarlyView.
Autonomous laboratories can now synthesize materials faster than experts can interpret the resulting diffraction data. A probabilistic framework combines refinement‐fit metrics with large language model‐derived chemical reasoning to rank competing phase interpretations and flag those unsuitable for autonomous use.
Olympia Dartsi, Lauren N. Walters, Amalie E. Trewartha, Steven B. Torrisi, Amanda Volk, Liam Joyce, Gerbrand Ceder, Anubhav Jain   +7 more
wiley   +1 more source

Physics‐Guided Descriptors Enable Data‐Efficient Prediction of Battery Coulombic Efficiency

Advanced Science, EarlyView.
This work integrates multiscale simulations with data‐driven approaches to predict Coulombic efficiency (CE). Multiscale simulations of battery systems are performed to extract Physics‐Guided descriptors and construct a dataset. Machine learning models trained on this dataset are then subjected to interpretable analysis to identify the most influential
Qintao Sun, Xuewei Gu, Yulin Jie, Hao Yang, Shuhong Jiao, Chao Tang, Yangping Sheng, Yuhao Lu, Ruiguo Cao, Tao Cheng   +9 more
wiley   +1 more source