Multi-view mixture-of-experts for predicting molecular properties using SMILES, SELFIES, and graph-based representations by Eduardo Soares, Victor Yukio Shirasuna, Emilio Vital Brazil, Indra Priyadarsini, Seiji Takeda

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ESTIMATION OF PROTONATION ABILITY OF SOME ORGANIC BASES BY THEIR STRUCTURAL FORMULAE by R. A. Osipov, N. S. Rukk, M. I. Skvortsova, V. V. Zamalyutin, A. Yu. Skryabina

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DFusMol: predicting molecular properties based on dual-channel attention by Xuan Liu, Xuan Liu, Wei Du, Haibao Tang, Haibao Tang, Yingjian Gu, Zhibang Li, Xiaoyang Fu

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Predicting photodegradation rate constants of water pollutants on TiO2 using graph neural network and combined experimental-graph features by Mahia V. Solout, Jahan B. Ghasemi

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HDN-DDI: a novel framework for predicting drug-drug interactions using hierarchical molecular graphs and enhanced dual-view representation learning by Jinchen Sun, Haoran Zheng

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Modelling the relation between the structure and physicochemical properties of organic compounds on the basis of optimal atomic parameters by Ya. Ya. Yakovenko, M. I. Skvortsova, N. A. Mikhailova

Subjects: “…structure-property models, weighted molecular graphs, sulfides, alkylphenols, alcohols, aqueous solubility, boiling point, retention indices.…”
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Structure–property models of organic compounds based on molecular graphs with elements of the spatial structures of the molecules by N. A. Shulaeva, M. I. Skvortsova, N. A. Mikhailova

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User's interface for extraction of the chemical structure information from the systematic name of organic compound by L. A. Grigoryan

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Topological modeling and QSPR based prediction of physicochemical properties of bioactive polyphenols by Abdul Hakeem, Asad Ullah, Shahid Zaman, Emad E. Mahmoud, Hijaz Ahmad, Parvez Ali, Melaku Berhe Belay

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On some counting polynomials and energy properties of superphenalene and supertriphenylene by M. Arulperumjothi, Visalakshi Subramanian, S. Prabhu, Muhammad Imran

Subjects: “…Molecular graph…”
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HLN-DDI: hierarchical molecular representation learning with co-attention mechanism for drug-drug interaction prediction by Yue Luo, Lei Deng, Zhijian Huang

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A graph-based computational approach for modeling physicochemical properties in drug design by Ibrahim Al-Dayel, Meraj Ali Khan, Muhammad Faisal Hanif, Muhammad Kamran Siddiqui, Saba Hanif, Brima Gegbe

Subjects: “…Molecular graph…”
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Quantitative structure property relationship and multiattribute decision analysis of antianginal drugs using topological indices by Muhammad Waheed Rasheed, Abid Mahboob, Ali Ovais, Nimra Shabbir, Abdu Alameri

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Eccentric indices based QSPR evaluation of drugs for schizophrenia treatment by Muneeba Mansha, Sarfraz Ahmad, Zahid Raza

Subjects: “…Molecular graph…”
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Multi-target property prediction and optimization using latent spaces of generative model by Anirudh Jain, Markus Heinonen, Heikki Käsnänen, Julius Sipilä, Samuel Kaski

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QSPR graph model to explore physicochemical properties of potential antiviral drugs of dengue disease through novel coloring-based topological indices by C. Yogalakshmi, B. J. Balamurugan

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Multi-task aquatic toxicity prediction model based on multi-level features fusion by Xin Yang, Jianqiang Sun, Bingyu Jin, Yuer Lu, Jinyan Cheng, Jiaju Jiang, Qi Zhao, Jianwei Shuai

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HepatoToxicity Portal (HTP): an integrated database of drug-induced hepatotoxicity knowledgebase and graph neural network-based prediction model by Jiyeon Han, Wonho Zhung, Insoo Jang, Joongwon Lee, Min Ji Kang, Timothy Dain Lee, Seung Jun Kwack, Kyu-Bong Kim, Daehee Hwang, Byungwook Lee, Hyung Sik Kim, Woo Youn Kim, Sanghyuk Lee

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An elliptic-eccentric sombor index of graphs and its chemical applicabilities by B Chaluvaraju, N Harish, C. Nandeesh Kumar

Subjects: “…sombor eccentricity index, molecular graph…”
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Optimizing GNN Architectures Through Nonlinear Activation Functions for Potent Molecular Property Prediction by Areen Rasool, Jamshaid Ul Rahman, Quaid Iqbal

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