Results 251 to 260 of about 102,050 (305)

Exploring epidemic control policies using nonlinear programming and mathematical models. [PDF]

PLoS Comput Biol
Montes-Olivas S, Kucharski AJ, Gravenor MB, Frost SDW.   +3 more
europepmc   +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

A theory-driven candidate annotation architecture for collective regulation under stress in human-centered computational psychiatry: early modern Iberia as a worked coding demonstration. [PDF]

Front Psychiatry
Niederlohmann E.
europepmc   +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

Machine learning for multi-omics data integration in crop improvement: a systematic review. [PDF]

BMC Bioinformatics
Tsega A, Mullualem D.
europepmc   +1 more source

Evaluating mobile app performance through sentiment analysis with SimCLR and MobileBERT. [PDF]

PLoS One
Zhang R, Ullah A, Khan KU, Khan MN, Chohan RT, Aadil F.   +5 more
europepmc   +1 more source

A Novel NPT Thermodynamic Integration Scheme to Derive Rigorous Gibbs Free Energies for Crystalline Solids. [PDF]

J Chem Theory Comput
De Witte KLK, Braeckevelt T, Bocus M, Vandenhaute S, Van Speybroeck V.   +4 more
europepmc   +1 more source

Newborns' Language Discrimination May Not Reflect Sensitivity to Speech Rhythm: Evidence From Computational Modeling. [PDF]

Dev Sci
Famularo RL, Aboelata A, Schatz T, Feldman NH.   +3 more
europepmc   +1 more source

Simultaneous learning of static and dynamic charges.

Phys Chem Chem Phys
Stärk P, Stooß H, Langer MF, Rumiantsev E, Schlaich A, Ceriotti M, Loche P.   +6 more
europepmc   +1 more source