AIChE Journal, EarlyView.Abstract Transformer‐based molecular models pretrained on SMILES strings demonstrate strong performance in property prediction. However, these model often lack explicit integration of molecular surface charge distributions that govern intermolecular interactions such as hydrogen bonding and polarity.
Tae Hyun Kim +2 more
wiley +1 more source
, 2019 summary:Stochastická metoda Monte Carlo (tedy kombinující pravděpodobnost a statistiku) nachází uplatnění v mnoha oblastech: jaderná a částicová fyzika [Frýbort, J.: Monte Carlo není jenom hazard, Rozhledy matematicko-fyzikální, 86 (2011), 3, 4–12 ...
Dvořáková, Ľubomíra
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Optimization of sterilization efficiency for medical surgical blades in gamma irradiation using the Monte Carlo method. [PDF]
Sci RepBian J +5 more
europepmc +1 more source
Application of a Markov chain Monte Carlo method for robust quantification in chemical exchange saturation transfer magnetic resonance imaging. [PDF]
Quant Imaging Med Surg, 2022 Zhao Y +6 more
europepmc +1 more source
Advanced Intelligent Discovery, EarlyView.This work establishes a correlation between solvent properties and the charge transport performance of solution‐processed organic thin films through interpretable machine learning. Strong dispersion interactions (δD), moderate hydrogen bonding (δH), closely matching and compatible with the solute (quadruple thiophene), and a small molar volume (MolVol)
Tianhao Tan, Lian Duan, Dong Wang
wiley +1 more source
The phase transition characteristics of n-pentane in silica slits with different wettability by Monte Carlo method. [PDF]
Sci RepWang Z +9 more
europepmc +1 more source
An Integrated Approach of Learning Genetic Networks From Genome-Wide Gene Expression Data Using Gaussian Graphical Model and Monte Carlo Method. [PDF]
Bioinform Biol Insights, 2023 Zhao H, Datta S, Duan ZH.
europepmc +1 more source
Topology‐Aware Machine Learning for High‐Throughput Screening of MOFs in C8 Aromatic Separation
Advanced Intelligent Discovery, EarlyView.We screened 15,335 Computation‐Ready, Experimental Metal–Organic Frameworks (CoRE‐MOFs) using a topology‐aware machine learning (ML) model that integrates structural, chemical, pore‐size, and topological descriptors. Top‐performing MOFs exhibit aromatic‐enriched cavities and open metal sites that enable π–π and C–H···π interactions, serving as ...
Yu Li, Honglin Li, Jialu Li, Wan‐Lu Li
wiley +1 more source
Simulation of the Long-Term Toxicity Towards Bobwhite Quail (Colinus virginianus) by the Monte Carlo Method. [PDF]
J XenobiotIovine N +4 more
europepmc +1 more source