Results 121 to 130 of about 129,978 (318)

CLinNET: An Interpretable and Uncertainty‐Aware Deep Learning Framework for Multi‐Modal Clinical Genomics

Advanced Science, EarlyView.
Identifying disease‐causing genes in neurocognitive disorders remains challenging due to variants of uncertain significance. CLinNET employs dual‐branch neural networks integrating Reactome pathways and Gene Ontology terms to provide pathway‐level interpretability of genomic alterations.
Ivan Bakhshayeshi, Mohammad Mahdi Hosseini, Ahmadreza Argha, Roxana Zahedi, Nigel H. Lovell, Hamid Alinejad‐Rokny   +5 more
wiley   +1 more source

New mechanism for autoxidation of polyolefins: kinetic Monte Carlo modelling of the role of short-chain branches, molecular oxygen and unsaturated moieties

, 2022
Lies De Keer, Paul Van Steenberge, Marie‐Françoise Reyniers, Ganna Gryn’ova, Heather M. Aitken, Michelle L. Coote   +5 more
openalex   +2 more sources

Transient Antiskyrmion‐Mediated Topological Transitions in Isotropic Magnets

Advanced Science, EarlyView.
A transient antiskyrmion‐mediated pathway that drives repeated stripe‐to‐skyrmion transitions is revealed, producing a net increase in topological charge in isotropic Dzyaloshinskii–Moriya interaction films. Experiments and simulations identify the antiskyrmion as a metastable excitation, enabling stochastic bitstream generation for probabilistic ...
Bingqian Dai, Tianyi Wang, Albert Lee, Shijie Xu, Zhongjian Bian, Xinyue Zhu, Puyang Huang, Aadi Chaturvedi, Yaochen Li, Yang Cheng, Qingyuan Shu, Haoran He, Hanshen Huang, Lixuan Tai, Kin Wong, Jinbo Yang, Anjan Soumyanarayanan, Zhaochu Luo, Kang L. Wang   +18 more
wiley   +1 more source

Learned Conformational Space and Pharmacophore Into Molecular Foundational Model

Advanced Science, EarlyView.
The Ouroboros model introduces two orthogonal modules within a unified framework that independently learn molecular representations and generate chemical structures. This design enables flexible optimization strategies for each module and faithful structure reconstruction without prompts or noise.
Lin Wang, Yifan Wu, Hao Luo, Minglong Liang, Yihang Zhou, Cheng Chen, Chris Liu, Jun Zhang, Yang Zhang   +8 more
wiley   +1 more source

Atomic‐Scale Insights into Yttrium‐Induced Grain Boundary Structure Modification in Al2O3

Advanced Science, EarlyView.
Using advanced STEM characterization combined with NNP‐based MCMD calculations, it is revealed that Y segregation at ∑13 Al2O3 GB involves not only simple substitution of Y for Al atoms but also structural adaptation with a change in GB atomic density, leading to minimized excess volume and lowest GB energy.
Jingyuan Yan, Tatsuya Yokoi, Yuuki Nakano, Shun Kondo, Bin Feng, Naoya Shibata, Katsuyuki Matsunaga, Yuichi Ikuhara   +7 more
wiley   +1 more source

High-precision Quantum Monte-Carlo study of charge transport in a lattice model of molecular organic semiconductors [PDF]

P. V. Buividovich, Johann Ostmeyer, Alessandro Troisi   +2 more
openalex   +3 more sources

From Natural Discovery to AI‐Guided Design: A Curated Collection of Compact Enhancers for Crop Engineering

Advanced Science, EarlyView.
ABSTRACT Precise transgene‐free gene upregulation remains a challenge in crop biotechnology, as conventional enhancers often exceed CRISPR‐mediated knock‐in size constraints and face regulatory hurdles. Here we establish a foundational cross‐species resource of compact transcriptional enhancers developed via STEM‐seq, a high‐throughput screening ...
Qi Yao, Jin Gao, Keling Wang, Yufeng Liu, Peijin Han, Hong Pan, Xiaofeng Yang, Qianlan Yin, Dating Zhong, Lu Ye, Qi Deng, Lingling Gao, Xiaoyu Tu, Dequan Wang, Yuming Lu   +14 more
wiley   +1 more source

Accelerating Molecular Monte Carlo Simulations using Distance and Orientation Dependent Energy Tables: Tuning from Atomistic Accuracy to Smoothed “Coarse-Grained” Models [PDF]

, 2012
Steven Lettieri, Daniel M. Zuckerman
openalex   +1 more source

The Interplay of Magnetic Order with the Electronic Scattering and Crystal‐Field Effects in a Metallic Ferromagnet

Advanced Science, EarlyView.
The interplay between magnetic ordering and crystal electric field (CEF) excitations plays a pivotal role in defining the low‐energy electrodynamics of quantum materials. By probing the temperature‐dependent THz conductivity in a rare‐earth‐based metallic ferromagnet, we uncover a microscopic connection between localized and itinerant electrons ...
Payel Shee, Tanaya Halder, Chia‐Jung Yang, Nainish Tickoo, Ratiranjan Samal, Ruta Kulkarni, Shishir K. Pandey, Vikas Kashid, Ashis K. Nandy, Arumugam Thamizhavel, Anamitra Mukherjee, Shovon Pal   +11 more
wiley   +1 more source

Thermodynamic behavior of pyrimidine derivatives on multilayer Fe crystal structure: Molecular dynamics and surface layer interaction

Chemical Thermodynamics and Thermal Analysis
This study aimed to evaluate the structural, electronic, and adsorption behavior of a series of O- and S-pyrimidine derivatives, substituted with NO₂, Cl, Br, and OH groups, as potential inhibitors on a designed multilayered Fe surface.
Ghadah H. Alwan, Maysaa A. Mohammed, Muntadher H. Al-Ameri, Amira A. Abduljaleel, Safa H. Mohammed, Hasan R. Obayes, Doaa S. El Sayed, Ali Abdullah Issa   +7 more
doaj   +1 more source