Results 181 to 190 of about 5,008 (215)

Catalyst‐Specialized Chemical Language Model Based on Transformer Variational Autoencoder for Catalyst Design and Discovery

Advanced Intelligent Discovery, EarlyView.
We present CatTransVAE, a catalyst‐specialized chemical language model (CLM) built on a transformer variational autoencoder (VAE), developed through pretraining on general compounds followed by fine‐tuning on diverse catalyst databases. A template‐guided generation framework is introduced to enable controlled catalyst design under structural ...
Apakorn Kengkanna, Masahito Ohue
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

Multicenter Validation of Machine Learning Models for Predicting Myopia Progression Across School‐Based Screening and Optical Intervention Settings in Chinese Children and Adolescents

Advanced Intelligent Discovery, EarlyView.
Machine‐learning models predict myopia trajectories from 12 routine ocular variables in 40 445 children across 10 hospitals. Externally validated across school‐based screening and optical‐intervention settings, the best models achieve AUROC 0.97 for myopia status and R2 0.83 for spherical equivalent, enabling personalized risk stratification to curb ...
Yitong Zhang, Mingxuan Liu, Yifei Chen, Ying Wu, Lijun Zhang, Mengyao Guo, Yulan Yan, Runmei Wei, Zihan Cui, Peng Luo, Fang Chen, Bo Yang, Youcang Han, Xiaoyang Liu, Qiyuan Tian   +14 more
wiley   +1 more source

Particle Swarm Optimization as a Noise‐Tolerant Strategy for High‐Entropy Alloy Research

Advanced Intelligent Discovery, EarlyView.
A customized particle swarm optimization algorithm is benchmarked against batch Bayesian optimization across four high‐entropy alloy oxygen‐reduction landscapes. While both methods locate the global optimum comparably under noise‐free conditions, Bayesian optimization’s surrogate model tends to overfit noisy data.
Ahmad Tirmidzi, Matthias Arenz, Vladislav A. Mints   +2 more
wiley   +1 more source

Bond Energy Descriptors Enable Machine Learning With Limited Data: Design of Capping Agents for Thermoplastic Polyurethane Recycling

Advanced Intelligent Discovery, EarlyView.
Data scarcity is a critical bottleneck for machine learning in applied chemistry. We show that physics‐informed descriptors enable a simple linear model to predict the deblocking temperatures of capped diisocyanates to within 11 °C from just 19 measurements, demonstrating that embedding physical insight into descriptors, rather than relying on ...
Remsha Rafiq, Barbaro Zulueta, Hannah Zucco, Ramakrishna Suresh, Jason E. Shoemaker, Michael Call, Daylan Sheppard, Glenn Cormack, John A. Keith, Götz Veser   +9 more
wiley   +1 more source

SuperResNET: Model‐Free Single‐Molecule Network Analysis Software Achieves Molecular Resolution of Nup96

Advanced Intelligent Systems, Volume 7, Issue 3, March 2025.
SuperResNET is a powerful integrated software that reconstructs network architecture and molecular distribution of subcellular structures from single molecule localization microscopy datasets. SuperResNET segments the nuclear pore complex and corners, extracts size, shape, and network features of all segmented nuclear pores and uses modularity analysis
Yahongyang Lydia Li, Ismail M. Khater, Christian Hallgrimson, Ben Cardoen, Timothy H. Wong, Ghassan Hamarneh, Ivan R. Nabi   +6 more
wiley   +1 more source

Predicting Performance of Hall Effect Ion Source Using Machine Learning

Advanced Intelligent Systems, Volume 7, Issue 3, March 2025.
This study introduces HallNN, a machine learning tool for predicting Hall effect ion source performance using a neural network ensemble trained on data generated from numerical simulations. HallNN provides faster and more accurate predictions than numerical methods and traditional scaling laws, making it valuable for designing and optimizing Hall ...
Jaehong Park, Guentae Doh, Dongho Lee, Youngho Kim, Changmin Shin, Su‐Jin Shin, Young‐Chul Ghim, Sanghoo Park, Wonho Choe   +8 more
wiley   +1 more source

Skin‐Conformal Myography for Real‐Time Hand Tracking Using a Laser‐Induced Graphene Strain Sensor Array

Advanced Intelligent Systems, Volume 7, Issue 3, March 2025.
A skin‐conformal wearable device based on laser‐induced graphene is developed for continuous strain measurement across the circumference of the forearm for gesture recognition and hand‐tracking applications. Post material optimization, the strain sensor array is integrated with a wearable wireless readout circuit for real‐time control of a robotic arm,
Vinay Kammarchedu, Monther AlSiyabi, Aida Ebrahimi   +2 more
wiley   +1 more source

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Bayesian networks

Communications of the ACM, 1995
This brief tutorial on Bayesian networks serves to introduce readers to some of the concepts, terminology, and notation employed by articles in this special section. In a Bayesian network, a variable takes on values from a collection of mutually exclusive and collective exhaustive states.
David Heckerman, Michael P. Wellman
openaire   +1 more source

Bayesian networks

Neurocomputing, 2010
What are Bayesian networks and why are their applications growing across all fields?
openaire   +3 more sources