Results 241 to 250 of about 172,799 (305)

FIRE‐GNN: Force‐Informed, Relaxed Equivariance Graph Neural Network for Rapid and Accurate Prediction of Surface Properties

open access: yesAdvanced Intelligent Discovery, EarlyView.
This study introduces FIRE‐GNN, a force‐informed, relaxed equivariant graph neural network for predicting surface work functions and cleavage energies from slab structures. By incorporating surface‐normal symmetry breaking and machine learning interatomic potential‐derived force information, the approach achieves state‐of‐the‐art accuracy and enables ...
Circe Hsu   +5 more
wiley   +1 more source

A Unifying Approach to Self‐Organizing Systems Interacting via Conservation Laws

open access: yesAdvanced Intelligent Discovery, EarlyView.
The article develops a unified way to model and analyze self‐organizing systems whose interactions are constrained by conservation laws. It represents physical/biological/engineered networks as graphs and builds projection operators (from incidence/cycle structure) that enforce those constraints and decompose network variables into constrained versus ...
F. Barrows   +7 more
wiley   +1 more source

SHI: a framework for spatial harmonic imaging. [PDF]

open access: yesSci Rep
Diaz JLB, Korvink JG, Kunka D.
europepmc   +1 more source

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

open access: yesAdvanced 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   +8 more
wiley   +1 more source

Interpretability and Representability of Commutative Algebra, Algebraic Topology, and Topological Spectral Theory for Real‐World Data

open access: yesAdvanced 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

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