Results 71 to 80 of about 51,876 (192)

FastCat: Autonomous Discovery of Multielement Layered Double Hydroxide Alloy Catalysts for Alkaline Oxygen Evolution Reaction

Advanced Intelligent Discovery, EarlyView.
A machine learning‐guided self‐driving laboratory screened over 500 nickel‐based layered double‐hydroxide catalysts for alkaline oxygen evolution. Out of the eight metals, the robot uncovered a quaternary Ni–Fe–Cr–Co catalysts requiring only 231 mV overpotential to reach 20 mA cm−2.
Nis Fisker‐Bødker, Enzo Raffaele Moretti, Jin Hyun Chang, Tejs Vegge   +3 more
wiley   +1 more source

Advances in Thermal Modeling and Simulation of Lithium‐Ion Batteries with Machine Learning Approaches

Advanced Intelligent Discovery, EarlyView.
Heat generation in lithium‐ion batteries affects performance, aging, and safety, requiring accurate thermal modeling. Traditional methods face efficiency and adaptability challenges. This article reviews machine learning‐based and hybrid modeling approaches, integrating data and physics to improve parameter estimation and temperature prediction ...
Qi Lin, Kang Fu, Junjie Ding, Kai Sun, Peng Tan   +4 more
wiley   +1 more source

Sampling Strategy: An Overlooked Factor Affecting Artificial Intelligence Prediction Accuracy of Peptides’ Physicochemical Properties

Advanced Intelligent Discovery, EarlyView.
This study reveals that sampling strategy (i.e., sampling size and approach) is a foundational prerequisite for building accurate and generalizable AI models in peptide discovery. Reaching a threshold of 7.5% of the total tetrapeptide sequence space was essential to ensure reliable predictions.
Meiru Yan, Ankeer Abuduhebaier, Haojin Zhou, Jiaqi Wang   +3 more
wiley   +1 more source

Advancing Efficient Error Reduction in DNA Data Storage Systems with Deep Learning‐Based Denoising Models

Advanced Intelligent Discovery, EarlyView.
Deep learning‐based denoising models are applied to DNA data storage systems to enhance error reduction and data fidelity. By integrating DnCNN with DNA sequence encoding methods, the study demonstrates significant improvements in image quality and correction of substitution errors, revealing a promising path toward robust and efficient DNA‐based ...
Seongjun Seo, Anshula Tandon, Nguyen Kim Uyen, Quoc Nam Le, Jee‐Hyong Lee, Sung Ha Park   +5 more
wiley   +1 more source

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

Harnessing Digital Microstructure for Simulation‐Guided Optimization of Permanent Magnets

Advanced Intelligent Discovery, EarlyView.
An experimental‐to‐computational workflow is presented that transforms experimental 3D focused ion beam‐scanning electron microscopy data into a simulation‐ready digital microstructure for multiphase functional materials. Using heavy‐rare‐earth‐free Nd–Fe–B magnets as a model system, the approach quantifies grain connectivity across complex secondary ...
Nikita Kulesh, Anton Bolyachkin, Hajime Nakamura, Tadakatsu Ohkubo, Hossein Sepehri‐Amin   +4 more
wiley   +1 more source

Toward Predictable Nanomedicine: Current Forecasting Frameworks for Nanoparticle–Biology Interactions

Advanced Intelligent Discovery, EarlyView.
Predictive models successfully screen nanoparticles for toxicity and cellular uptake. Yet, complex biological dynamics and sparse, nonstandardized data limit their accuracy. The field urgently needs integrated artificial intelligence/machine learning, systems biology, and open‐access data protocols to bridge the gap between materials science and safe ...
Mariya L. Ivanova, Michael Nicholls, Nicola Russo, Gueorgui Mihaylov, Konstantin Nikolic   +4 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

The Comet Toolbox: Improving robustness in network neuroscience through multiverse analysis. [PDF]

Imaging Neurosci (Camb)
Burkhardt M, Gießing C.
europepmc   +1 more source

Revealing Protein–Protein Interactions Using a Graph Theory‐Augmented Deep Learning Approach

Advanced Intelligent Discovery, EarlyView.
This study presents a fast, cost‐efficient approach for classifying protein–protein interactions by integrating graph‐theory parametrization with deep learning (DL). Multiscale features extracted from graph‐encoded polarized‐light microscopy (PLM) images enable accurate prediction of binding strengths.
Bahar Dadfar, Gözde Kabay, Matthias Franzreb, Kody Whisnant, Nicholas A. Kotov, Joerg Lahann   +5 more
wiley   +1 more source