Computational modeling of lignin: from molecular structure to functional properties. [PDF]
RSC AdvKumar R, Zozoulenko I, Mehandzhiyski AY.
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Intelligent quantification of formaldehyde in aquatic product soaking solutions via a novel deep regression framework. [PDF]
Front NutrXi JH +5 more
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Evaluating Mechanical-Embedding ML/MM for Predicting Mutation Effects in Chorismate Mutase Catalysis. [PDF]
J Chem Theory ComputSun Z, Li Y, Cui W, Xie WJ.
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Effects of operating parameters on bubble collapse temperature and sonochemical product yields in dual‑frequency acoustic cavitation. [PDF]
Ultrason SonochemLv L, Zheng P, Cui B.
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Volumetric Ablation of Phenolic Resin in Extreme Environments: A Variable-Property Physics-Informed Neural Network Framework. [PDF]
Polymers (Basel)Du W, Ma T, Song H.
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Investigation of Multi-Ion Transport Properties in Cement Paste Based on a Multi-Scale Phase Evolution Model. [PDF]
Materials (Basel)Tian Z, Zhang P, Xiao G, Xia J, Jin W.
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Contrastive learning of adverse events to provide effective and interpretable vector representations for machine-assisted pharmacovigilance. [PDF]
Brief BioinformBalogh OM +6 more
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Machine learning approaches for electrocatalyst design in water splitting: a review for green hydrogen production. [PDF]
Front ChemKudapa VK +6 more
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Accurate and Time-Efficient Condensed-Phase Free Energy Simulations with Reaction Specific Δ-Machine Learning Potentials in CHARMM. [PDF]
J Chem Theory ComputArattu Thodika AR +4 more
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Eco-benign synthesis of spent vegetable oil-based biodiesel using thermally modified nanocrystalline snail shell catalysts: experimental, modeling and computational studies. [PDF]
RSC AdvBamisaye A +8 more
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