UMAP-based clustering split for rigorous evaluation of AI models for virtual screening on cancer cell lines* by Qianrong Guo, Saiveth Hernandez-Hernandez, Pedro J. Ballester

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InvarNet: Molecular property prediction via rotation invariant graph neural networks by Danyan Chen, Gaoxiang Duan, Dengbao Miao, Xiaoying Zheng, Yongxin Zhu

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The topology of molecular representations and its influence on machine learning performance by Florian Rottach, Sebastian Schieferdecker, Carsten Eickhoff

Subjects: “…Molecular property prediction…”
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Positional embeddings and zero-shot learning using BERT for molecular-property prediction by Medard Edmund Mswahili, JunHa Hwang, Jagath C. Rajapakse, Kyuri Jo, Young-Seob Jeong

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A GNN-Based QSPR Model for Surfactant Properties by Seokgyun Ham, Xin Wang, Hongwei Zhang, Brian Lattimer, Rui Qiao

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

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Sort & Slice: a simple and superior alternative to hash-based folding for extended-connectivity fingerprints by Markus Dablander, Thierry Hanser, Renaud Lambiotte, Garrett M. Morris

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Prediction of blood–brain barrier and Caco-2 permeability through the Enalos Cloud Platform: combining contrastive learning and atom-attention message passing neural networks by Nikoletta-Maria Koutroumpa, Andreas Tsoumanis, Haralambos Sarimveis, Iseult Lynch, Georgia Melagraki, Antreas Afantitis

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Causality-driven feature selection and domain adaptation for enhancing chemical foundation models in downstream tasks by Eduardo Soares, Victor Yukio Shirasuna, Emilio Vital Brazil, Karen Fiorella Aquino Gutierrez, Renato Cerqueira, Dmitry Zubarev, Kristin Schmidt, Daniel P Sanders

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