Results 141 to 150 of about 1,872,984 (299)

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

Dynamic Priors in Bayesian Optimization for Hyperparameter Optimization

CoRR
Bayesian optimization (BO) is a widely used approach to hyperparameter optimization (HPO). However, most existing HPO methods only incorporate expert knowledge during initialization, limiting practitioners' ability to influence the optimization process as new insights emerge. This limits the applicability of BO in iterative machine learning development
Lukas Fehring, Marcel Wever, Maximilian Spliethöver, Leona Hennig, Henning Wachsmuth, Marius Lindauer   +5 more
openaire   +2 more sources

Overcoming Artificial Structures in Resolution‐Enhanced Hi‐C Data by Signal Decomposition and Multi‐Scale Attention

Advanced Science, EarlyView.
Deep‐learning‐based signal enhancement is an effective way to recover high‐resolution details from a low‐resolution chromatin contact map. However, due to computational challenges, existing methods commonly divide up the contact map into small patches and create artificial discontinuities at patch boundaries.
Qinyao Li, Kelly Yichen Li, Chiara Nicoletti, Stephen Kwok‐Wing Tsui, Pier Lorenzo Puri, Qin Cao, Kevin Y. Yip   +6 more
wiley   +1 more source

High‐Throughput Data Generation and Transfer Learning Enabled Microstructure‐Property Integrated Design of Nickel‐Based Powder Metallurgy Superalloy

Advanced Science, EarlyView.
An integrated transfer learning framework integrates CALPHAD simulations, diffusion‐multiple experiments, and literature data to predict long‐term microstructural stability and short‐term mechanical properties of Ni‐based powder metallurgy superalloys. Based on these model predictions, a high‐performance, low‐density alloy, USTB‐PM750, is designed from
Zixin Li, Hongtao Zhang, Zichao Peng, Yuheng Zhang, Qian Lv, Yihuan Cao, Xuqing Wang, Huadong Fu, Jianxin Xie   +8 more
wiley   +1 more source

Learning General Gaussian Kernel Hyperparameters for SVR

, 2013
International audienceWe propose a new method for general gaussian kernel hyperparameters optimization for support vector regression. The hyperparameters are constrained to lie on a differentiable manifold. The proposed optimization technique is based on
Snoussi, Hichem, Abdallah, Fahed, R. Lengellé, F. Abdallah, Laanaya, Hicham, Lengellé, Régis, H. Laanaya, Hichem Snoussi   +7 more
core   +1 more source

Deciphering Short‐Range Order in 2D Transition Metal Dichalcogenides: From Origin to Multi‐Scale Property Modulation

Advanced Science, EarlyView.
Short‐range order in 2D transition metal dichalcogenides is revealed as a new design paradigm. Driven by chemical affinity and atomic size, it governs properties across scales. Weak ordering tunes site‐resolved magnetism and d‐band centers, while strong ordering eliminates gap states to open band gaps.
Hanyu Liu, Linggang Zhu, Jian Zhou, Zhimei Sun   +3 more
wiley   +1 more source

Research on parameter selection and optimization of C4.5 algorithm based on algorithm applicability knowledge base

Scientific Reports
Given that the decision tree C4.5 algorithm has outstanding performance in prediction accuracy on medical datasets and is highly interpretable, this paper carries out an optimization study on the selection of hyperparameters of the algorithm in order to ...
Yiyan Zhang, Yi Xin, Qin Li
doaj   +1 more source

Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks

Advanced Science, EarlyView.
A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu, Longfei Lv, Fan Zhang, Si Zhou, Weiwei Gao, Jijun Zhao   +5 more
wiley   +1 more source

Hyperparameter Optimization EM Algorithm via Bayesian Optimization and Relative Entropy

Entropy
Hyperparameter optimization (HPO), which is also called hyperparameter tuning, is a vital component of developing machine learning models. These parameters, which regulate the behavior of the machine learning algorithm and cannot be directly learned from
Dawei Zou, Chunhua Ma, Peng Wang, Yanqiu Geng   +3 more
doaj   +1 more source

High‐Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation

Advanced Science, EarlyView.
ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan, Tian Zhang, Jiawei Dong, Yubao Xie, Kaifeng Zhong, Wei Guan, Haiqiao Wei, Changcheng Fu, Yaqiong Su   +8 more
wiley   +1 more source