Results 51 to 60 of about 72,345 (262)
Calibration curves comparing XGBoost with TRISS.
, 2022 Calibration curves comparing XGBoost with TRISS.
Arjun Verma (5095133) +5 more
core +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 +5 more
wiley +1 more source
An example of the XGBoost model.
, 2022 An example of the XGBoost model.
Fabian Chiong (12119403) +4 more
core +1 more source
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 +8 more
wiley +1 more source
Important characteristic features of the XGBoost model.
, 2023 Important characteristic features of the XGBoost model.
Mst Noorunnahar (14846159) +2 more
core +1 more source
Advanced Science, EarlyView.This study establishes an interpretable machine learning framework that disentangles the intrinsic molecular efficacy of passivators from experimental platform effects—enabling unbiased, high‐throughput discovery of effective perovskite surface modifiers.
Jing Zhang +5 more
wiley +1 more source
Advanced Science, EarlyView.A physics‐informed property‐bridging framework links high‐throughput hardness screening to tensile performance in quenching and partitioning steels. By transferring metallurgically guided representations across properties, a single alloy composition is designed to achieve multiple strength grades through heat‐treatment tuning alone, offering a ...
Xiaolu Wei +7 more
wiley +1 more source
Endocrine OncologyObjective: The time from onset of symptoms of neuroendocrine neoplasia (NEN) to diagnosis ranges between 5 and 7 years. Risk factors associated with this and the difference in overall survival (OS) between routine and emergency presentation (RP and EP ...
Marie Line El Asmar +4 more
doaj +1 more source
Mechanism‐Informed Machine Learning Enables Discovery of Oncolytic Peptides for Cancer Immunotherapy
Advanced Science, EarlyView.MISPOP integrates ensemble learning with membrane‐active physicochemical priors to identify Dermaseptin‐S9, a natural oncolytic peptide that disrupts tumor membranes, triggers immunogenic cell death, and shows strong antitumor activity. The study illustrates a mechanism‐informed route from peptide sequence data to cancer immunotherapy leads.
Wen Zhang +11 more
wiley +1 more source
Pricing options using the XGBoost Model
, 2022 Mestrado Bolonha em FinançasOptions are financial derivatives used for risk management and speculation, for example, and have been studied extensively in order to forecast its price. Before the technological revolution, parametric models were used with
Ferraz, João Diogo Marques
core +1 more source