Advanced Intelligent Discovery, EarlyView.In this study we employed support vector regressor and quantum support vector regressor to predict the hydrogen storage capacity of metal–organic frameworks using structural and physicochemical descriptors. This study presents a comparative analysis of classical support vector regression (SVR) and quantum support vector regression (QSVR) in predicting ...
Chandra Chowdhury
wiley +1 more source
Data‐Guided Photocatalysis: Supervised Machine Learning in Water Splitting and CO2 Conversion
Advanced Intelligent Discovery, EarlyView.This review highlights recent advances in supervised machine learning (ML) for photocatalysis, emphasizing methods to optimize photocatalyst properties and design materials for solar‐driven water splitting and CO2 reduction. Key applications, challenges, and future directions are discussed, offering a practical framework for integrating ML into the ...
Paul Rossener Regonia +1 more
wiley +1 more source
Discontinuity Characterization and Low-Complexity Smoothing in RF-PA Polynomial Piecewise Modeling. [PDF]
Sensors (Basel)Pedrosa C +5 more
europepmc +1 more source
Advanced Intelligent Discovery, EarlyView.This work investigates the optimal initial data size for surrogate‐based active learning in functional material optimization. Using factorization machine (FM)‐based quadratic unconstrained binary optimization (QUBO) surrogates and averaged piecewise linear regression, we show that adequate initial data accelerates convergence, enhances efficiency, and ...
Seongmin Kim, In‐Saeng Suh
wiley +1 more source
From molecular to macroscopic: predicting liquid-liquid phase equilibria and small-angle scattering of mixtures of organic liquids from atomistic simulation using Kirkwood-Buff theory. [PDF]
Chem SciPeroutka AA, Stephenson GB, Servis MJ.
europepmc +1 more source
Data‐Driven High‐Throughput Volume Fraction Estimation From X‐Ray Diffraction Patterns
Advanced Intelligent Discovery, EarlyView.Long exposure times and the need for manual evaluation limit the use of X‐ray diffraction in high‐throughput applications. This study presents a data‐driven approach addressing both issues. HiVE (a method for High‐throughput Volume fraction Estimation) performs composition estimation for high‐noise XRD patterns produced using polychromatic emission ...
Hawo H. Höfer +6 more
wiley +1 more source
PAC-ZNN for Robust Target Tracking in WSNs Against Complex Polynomial Noise. [PDF]
Sensors (Basel)Zhan Z, Song Z, Huang S, Xie Q, Xiao X.
europepmc +1 more source
A Unifying Approach to Self‐Organizing Systems Interacting via Conservation Laws
Advanced 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
A Post-Quantum Authentication and Key Agreement Protocol Based on Lattice-Based KEM for Secure Network Environments. [PDF]
Entropy (Basel)Chen X, Wu W, Liang G, Tan H, Yu Y.
europepmc +1 more source
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 +8 more
wiley +1 more source