Results 171 to 180 of about 1,207,649 (297)

On the structure of the sandpile identity element on Sierpiński gasket graphs. [PDF]

Comput Appl Math
Kaiser R, Sava-Huss E, Überbacher J.
europepmc   +1 more source

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

Programming sequential deployment of origami via kinematic transition fronts. [PDF]

Proc Natl Acad Sci U S A
Imada R, Tachi T.
europepmc   +1 more source

Automated Extraction of Multicomponent Alloy Data Using Large Language Models for Sustainable Design

Advanced Science, EarlyView.
A large language model (LLM) based pipeline is developed to automatically extract a comprehensive and accurate multicomponent alloy database from literature corpus. The extracted dataset is integrated with sustainability indicators to identify potential alloys that outperform existing industrial benchmark materials in terms of both performance and ...
Aravindan Kamatchi Sundaram, Mohit Chakraborty, Sai Mani Kumar Devathi, B. Pabitramohan Prusty, Rohit Batra   +4 more
wiley   +1 more source

A Variational Mean-Field Control Framework for Graph Representation Learning. [PDF]

IEEE Trans Pattern Anal Mach Intell
Dan T, Zhou Z, Kim WH, Wu G.
europepmc   +1 more source

Construction of Sabatier Volcanoes for CO2 Hydrogenation to C1‐2 Oxygenates Using Data‐Efficient Machine Learning

Advanced Science, EarlyView.
A new data‐efficient framework combining DFT calculations, a neural network model, and automated graph analysis of catalytic reaction networks is proposed and applied to CO2 hydrogenation on transition metal nanoparticles. The analysis shows how efficient C2 oxygenate production requires a balance between CHx formation, C–C coupling, protonation, and ...
Mikhail V. Polynski, Sergey M. Kozlov
wiley   +1 more source

Physics‐Informed Neural Network‐Enabled Forward Prediction and Inverse Design of Ring Origami

Advanced Science, EarlyView.
This work presents a KRT‐PINN framework that integrates Kirchhoff rod theory with physics‐informed neural networks for the forward prediction and inverse design of ring origami consisting of closed‐loop rods. The framework predicts stable states of segmented rings with prescribed natural‐curvature profiles and determines the natural‐curvature profiles ...
Luyuan Ning, Lu Lu, Sophie Leanza, Ruike Renee Zhao   +3 more
wiley   +1 more source

Polarization Dynamics in Ferroelectrics: Insights Enabled by Machine Learning Molecular Dynamics

Advanced Science, EarlyView.
Machine learning molecular dynamics is presented as a route to capture polarization switching, domain wall kinetics, topological polar textures, and polar mechanical coupling beyond the limits of conventional atomistic methods. This Perspective surveys recent progress and identifies key methodological directions, including long‐range electrostatics ...
Dongyu Bai, Ri He, Junxian Liu, Liangzhi Kou   +3 more
wiley   +1 more source

Can Graph Neural Networks Understand Chemical Elements? [PDF]

J Chem Inf Model
Kyllesbech V, Poole Iii DA, Alivanistos D, Cochez M, Mouhib H, Geerke DP.   +5 more
europepmc   +1 more source

Even And Odd Pairs In Comparability And In P4-comparability Graphs

, 2015
We characterize even and odd pairs in comparability and in P4-comparability graphs. The characterizations lead to simple algorithms for deciding whether a given pair of vertices forms an even or odd pair in these classes of graphs.
Mello C.P., De Figueiredo C.M.H., Szwarcfiter J.L., Gimbel J.   +3 more
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