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Article
Theoretical investigations of the reaction mechanism and kinetic for the reaction between mercury and hydrogen fluoride
To understand the detailed reaction kinetics and mechanism of the reaction between Hg and HF, theoretical investigations of their reactions at different temperatures were carried out. The results suggest that ...
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Article
A Multi-view Molecular Pre-training with Generative Contrastive Learning
Molecular representation learning can preserve meaningful molecular structures as embedding vectors, which is a necessary prerequisite for molecular property prediction. Yet, learning how to accurately represe...
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Article
Investigations of the reaction mechanism of sodium with hydrogen fluoride to form sodium fluoride and the adsorption of hydrogen fluoride on sodium fluoride monomer and tetramer
The reaction between Na and HF is a typical harpooning reaction which is of great interest due to its significance in understanding the elementary chemical reaction kinetics. This work aims to investigate the ...
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Article
TranGRU: focusing on both the local and global information of molecules for molecular property prediction
Molecular property prediction is an essential but challenging task in drug discovery. The recurrent neural network (RNN) and Transformer are the mainstream methods for sequence modeling, and both have been suc...
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Article
The Achievement of Multiple Nationally Determined Contribution Goals and Regional Economic Development in China
In this paper, we develop a multiregional dynamic computable general equilibrium model, in which the technical details of the power sector are enriched by endogenizing nonfossil energy technological change. We...
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Article
Open AccessAn XGBoost-Based Knowledge Tracing Model
The knowledge tracing (KT) model is an effective means to realize the personalization of online education using artificial intelligence methods. It can accurately evaluate the learning state of students and co...
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Article
Identification of top-k influential nodes based on discrete crow search algorithm optimization for influence maximization
Influence maximization refers to selecting a small number of influential nodes in a given network to maximize the influence affected by the subset. In social network analysis and viral marketing, influence max...
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Article
A general RNA force field: comprehensive analysis of energy minima of molecular fragments of RNA
Force fields are actively used to study RNA. Development of accurate force fields relies on a knowledge of how the variation of properties of molecules depends on their structure. Detailed scrutiny of RNA’s co...
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Article
Halogen bonds and other noncovalent interactions in the crystal structures of trans-1,2-diiodo alkenes: an ab initio and QTAIM study
A series of interatomic interactions interpretable as halogen bonds involving I…I, I…O, and I…C(π), as well as the noncovalent interactions I…H and O…O, were observed in the crystal structures of trans-1,2-dii...
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Chapter and Conference Paper
Using Hybrid Similarity-Based Collaborative Filtering Method for Compound Activity Prediction
It is important for researchers to predict compound activity to the targets quickly and effectively in the field of drug design. In the paper, the problem of compound activity prediction is converted to the re...
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Article
Impacts of total energy consumption control and energy quota allocation on China’s regional economy based on a 30-region computable general equilibrium analysis
This paper examined the impacts of the total energy consumption control policy and energy quota allocation plans on China’s regional economy. This research analyzed the influences of different energy quota all...
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Article
Multipolar electrostatics based on the Kriging machine learning method: an application to serine
A multipolar, polarizable electrostatic method for future use in a novel force field is described. Quantum Chemical Topology (QCT) is used to partition the electron density of a chemical system into atoms, the...
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Article
Prediction of the binding affinities of adenosine A2A receptor antagonists based on the heuristic method and support vector machine
Support vector machine (SVM) was used to develop a nonlinear quantitative structure–activity relationship (QSAR) model for the prediction of the activities of the adenosine A2A receptor antagonists. Six molecular...
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Chapter and Conference Paper
Extracting Information of Anti-AIDS Inhibitor from the Biological Literature Based on Ontology
Nowadays, it is still the primary problem to find the inhibitors of retrovirus, protease and integrase in anti-AIDS drug design. However, the research and experimental results about anti-AIDS inhibitors mainly...
