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Academic Journal

Developing an Integrated Toolbox for Raman Spectral Analysis with Both Artificial Neural Networks and Machine Learning Algorithms.

Authors : Kong, Xiangtao¹ (AUTHOR); Xu, Jie^1,2 (AUTHOR); Fan, Guodi^1,2 (AUTHOR)

Source: Molecules. Feb2026, Vol. 31 Issue 4, p666. 18p.

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Academic Journal

Graph Neural Networks vs. Traditional QSAR: A Comprehensive Comparison for Multi-Label Molecular Odor Prediction.

Authors : Wen, Tengteng¹ (AUTHOR); Cai, Xianfa¹ (AUTHOR); Li, Jincheng¹ (AUTHOR)

Source: Molecules. Dec2025, Vol. 30 Issue 23, p4605. 24p.

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Academic Journal

Drug Repositioning via Graph Neural Networks: Identifying Novel JAK2 Inhibitors from FDA-Approved Drugs through Molecular Docking and Biological Validation.

Authors : Yasir, Muhammad¹ (AUTHOR) ; Park, Jinyoung¹ (AUTHOR) ; Han, Eun-Taek² (AUTHOR)

Source: Molecules. Mar2024, Vol. 29 Issue 6, p1363. 19p.

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Academic Journal

Predictive Models of Phytosterol Degradation in Rapeseeds Stored in Bulk Based on Artificial Neural Networks and Response Surface Regression.

Authors : Wawrzyniak, Jolanta¹ (AUTHOR) ; Rudzińska, Magdalena¹ (AUTHOR); Gawrysiak-Witulska, Marzena¹ (AUTHOR)

Source: Molecules. Apr2022, Vol. 27 Issue 8, pN.PAG-N.PAG. 18p.

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Academic Journal

Drug–Target Interaction Prediction via Dual-Interaction Fusion.

Authors : Li, Xingyang¹ (AUTHOR); Li, Zepeng¹ (AUTHOR); Wei, Bo¹ (AUTHOR)

Source: Molecules. Feb2026, Vol. 31 Issue 3, p498. 21p.

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Academic Journal

Enhancing Antioxidant and Flavor of Xuanwei Ham Bone Hydrolysates via Ultrasound and Microwave Pretreatment: A Backpropagation Artificial Neural Network Model Prediction.

Authors : Chen, Xin¹ (AUTHOR); Feng, Xianchao² (AUTHOR); Wang, Xingwei¹ (AUTHOR)

Source: Molecules. Jan2026, Vol. 31 Issue 1, p188. 19p.

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Academic Journal

DeepBindGCN: Integrating Molecular Vector Representation with Graph Convolutional Neural Networks for Protein–Ligand Interaction Prediction.

Authors : Zhang, Haiping¹ (AUTHOR) ; Saravanan, Konda Mani² (AUTHOR) ; Zhang, John Z. H.^1,3,4 (AUTHOR)

Source: Molecules. Jun2023, Vol. 28 Issue 12, p4691. 21p.

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Academic Journal

Data Checking of Asymmetric Catalysis Literature Using a Graph Neural Network Approach.

Authors : Aguilar-Bejarano, Eduardo¹ (AUTHOR) ; Deorukhkar, Viraj² (AUTHOR) ; Woodward, Simon¹ (AUTHOR)

Source: Molecules. Jan2025, Vol. 30 Issue 2, p355. 16p.

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Academic Journal

Adera2.0: A Drug Repurposing Workflow for Neuroimmunological Investigations Using Neural Networks.

Authors : Lazarczyk, Marzena¹ (AUTHOR); Duda, Kamila² (AUTHOR); Mickael, Michel Edwar^1,3 (AUTHOR)

Source: Molecules. Oct2022, Vol. 27 Issue 19, p6453. 19p.

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Academic Journal

Integrating Graph Convolution and Attention Mechanism for Kinase Inhibition Prediction.

Authors : Zahid, Hamza¹ (AUTHOR); Chong, Kil To^1,2 (AUTHOR) ; Tayara, Hilal³ (AUTHOR)

Source: Molecules. Jul2025, Vol. 30 Issue 13, p2871. 14p.

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Developing an Integrated Toolbox for Raman Spectral Analysis with Both Artificial Neural Networks and Machine Learning Algorithms.

Graph Neural Networks vs. Traditional QSAR: A Comprehensive Comparison for Multi-Label Molecular Odor Prediction.

Drug Repositioning via Graph Neural Networks: Identifying Novel JAK2 Inhibitors from FDA-Approved Drugs through Molecular Docking and Biological Validation.

Predictive Models of Phytosterol Degradation in Rapeseeds Stored in Bulk Based on Artificial Neural Networks and Response Surface Regression.

Drug–Target Interaction Prediction via Dual-Interaction Fusion.

Enhancing Antioxidant and Flavor of Xuanwei Ham Bone Hydrolysates via Ultrasound and Microwave Pretreatment: A Backpropagation Artificial Neural Network Model Prediction.

DeepBindGCN: Integrating Molecular Vector Representation with Graph Convolutional Neural Networks for Protein–Ligand Interaction Prediction.

Data Checking of Asymmetric Catalysis Literature Using a Graph Neural Network Approach.

Adera2.0: A Drug Repurposing Workflow for Neuroimmunological Investigations Using Neural Networks.

Integrating Graph Convolution and Attention Mechanism for Kinase Inhibition Prediction.

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