Molecular representation learning is widely used in the field of drug discovery, due to its ability to accurately capture the complex features of compounds in high-dimensional space. However, existing molecular repres...
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ISBN:
(数字)9798350386226
ISBN:
(纸本)9798350386233
Molecular representation learning is widely used in the field of drug discovery, due to its ability to accurately capture the complex features of compounds in high-dimensional space. However, existing molecular representation learning models are prone to be influenced by spurious parts during distribution shifts (also known as out-of-distribution, or OOD), which results in models mistakenly treating these spurious parts as crucial features of molecules, thereby limiting the generalization capability of the models. To tackle this issue, a novel invariant molecular representation learning model, called Causal Invariant Hierarchical Molecular Representation Graph Neural Networks (CHiMoGNN), is proposed for OOD molecular property prediction. In CHiMoGNN, a Feature Enhancement (FE) module is designed to leverage the multi-level molecular parts to enhance the expression of invariant features, thereby enhancing the model’s capability to capture key molecular information. In addition, a Cartesian Product based Environmental Impact (EI) module is adopted to generate counterfactual samples with environmental diversity. Consequently, these samples are utilized to train a classifier that maintains consistent performance across various environments. Extensive experiments on seven real-world datasets demonstrate that CHiMoGNN outperforms 9 state-of-the-art models, achieving a 5.73% increase in average ROC-AUC, and the results also show that CHiMoGNN can effectively maintain generalization in various distribution shifts. Code and datasets are available at https://***/Chertuion/CHiMoGNN.
In this paper, we revisit the interval observer design problem of harmonic oscillator system with unknown but bounded external disturbance and measurement noise. With the bounding information of the external disturban...
In this paper, we revisit the interval observer design problem of harmonic oscillator system with unknown but bounded external disturbance and measurement noise. With the bounding information of the external disturbance and measurement noise, a high-gain interval observer is firstly defined and constructed for the harmonic oscillator system to realize the interval estimation on the state and the robust control of the system. Then, a switched high-gain interval observer is proposed to reduce the influence of the measurement noise for a tighter interval width on the state estimation. Finally, some numerical simulations are given to verify the theoretical results.
A brain-computer interface (BCI) establishes a direct communication pathway between the human brain and a computer. It has been widely used in medical diagnosis, rehabilitation, education, entertainment, etc. Most res...
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A model of one-dimensional photonic crystal laser with four-energy-level gain media is presented. The model consists of Maxwell-Bloch equations coupled with rate equations of electronic population in a photonic crysta...
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A model of one-dimensional photonic crystal laser with four-energy-level gain media is presented. The model consists of Maxwell-Bloch equations coupled with rate equations of electronic population in a photonic crystal laser system. The discretization of coupled equations is accomplished with finite different time domain (FDTD). Spectra, lasing mode, lasing threshold and dynamics of the photonic crystal laser are obtained. The simulation shows good agreement with theoretical predictions.
An electroencephalogram (EEG) based brain-computer interface (BCI) speller allows a user to input text to a computer by thought. It is particularly useful to severely disabled individuals, e.g., amyotrophic lateral sc...
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Shaoqing Wang1, Xiancun Yang2, Meixia Su1, Qiang Liu1 1Department of MRI, Shandong Medical Imaging Research Institute Affiliated to Shandong University, Jinan, Shandong, 250021, People's Republic of C...
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Shaoqing Wang1, Xiancun Yang2, Meixia Su1, Qiang Liu1 1Department of MRI, Shandong Medical Imaging Research Institute Affiliated to Shandong University, Jinan, Shandong, 250021, People's Republic of China; 2Department of Interventional Radiology, Shandong Provincial Hospital Affiliated to Shandong University, Jinan, Shandong, 250021, People's Republic of China Correspondence: Qiang Liu (2002md@***) Aims To evaluate the diagnostic value of three- dimensional rotational angiography (3D-RA) of intracranial micro-aneurysms (diameter ≤ 3 mm) and provide guidance on the value of endovascular treatment. Materials and methods 43 patients with intracranial micro-aneurysms were analyzed retrospectively, all patients had undergone angiography with both conventional 2D-DSA(Two-Dimensional Digital Subtraction Angiography) and rotational angiography with three-dimensional reconstruction; the frequency of detection of aneurysms, depiction of aneurysm neck, radiation dose, and the dosage of contrast agent were recorded respectively. Results 55 pieces of aneurysms were detected out from the 43 cases with intracranial micro-aneurysms by 3D-RA. But only 39 cases were detected out using 2D-DSA from the 55 samples, there were significant differences with regards to detection rate (P < 0.05). There were significant differences in radiation dose and dosage of contrast agent (P < 0.05) between the two methods of using 3D-RA can improve the detection rate of micro-aneurysms, which bestows obvious advantages on displaying the shape of aneurysms, the aneurysm neck at the best angle, and the relationship with the parent artery, at the same time, the amount of contrast agent and radiation dose are reduced in 3D-RA compared to 2D-DSA.
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