Research Articleposted 2025-12-19 19:07:57
DCPM-ADMET: Fusion of Dual-channel Pre-trained Model and Molecular Fingerprints to enhance Drug ADMET Properties Prediction
Yuchen Zeng, Yue Qi, Leilei Zhang, Kaili Jiang, Xiaofei Zhou, Lu Liang, Jianping Lin
Under Review
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Research Articleposted 2025-11-20 05:05:17
Predicting Enzyme-Compound Interactions for Enzyme-Catalysed Reactions
Liam Brydon-Brown, Gillian Dobbie, Jörg Simon Wicker, Katerina Taškova
Under Review
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Research Articleposted 2025-11-18 15:49:36
Predicting Drug Combination Doses for IC50 Using Complex Numbers and Matrix Factorization
Mohammad Abdollahi, Asiyeh Mirzaei Koli, Shokoofeh Ghiam, Changiz Eslahchi
Under Revision
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Research Articleposted 2025-11-06 08:53:06
MetaMolGen: A Neural Graph Motif Generation Model for De Novo Molecular Design
Zimo Yan, Jie Zhang, Zheng Xie, Liu Chang, Yizhen Liu, Yiping Song
Under Review
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Research Articleposted 2025-11-02 10:29:29
Systematic Evaluation of Molecular Descriptors for Machine Learning–Based IC₅₀ Prediction
I. Shokair, F. J. Dominguez-Gutierrez, A. Krzyczmonik, E. Gopi, A. Aligayev, M. Pruszynski
Under Revision
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Research Articleposted 2025-07-09 02:38:08
VNFlow: Integration of Variational Autoencoders and Normalizing Flows for Novel Molecular Design
Jiří Hostaš, Mohammad Sajjad Ghaemi, Hang Hu, Junan Lin, Anguang Hu, Hsu Kiang Ooi
Published
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Research Articleposted 2025-06-12 06:28:01
Beyond performance: How design choices shape chemical language models
Inken Fender, Jannik Andrian Gut, Thomas Lemmin
Published
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Research Articleposted 2025-05-13 10:25:10
Box Embeddings for Extending Ontologies: A Data-Driven and Interpretable Approach
Adel Memariani, Martin Glauer, Simon Flügel, Fabian Neuhaus, Janna Hastings, Till Mossakowski
Published
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Research Articleposted 2025-03-27 04:38:04
Generalized Molecular Latent Representation via Graph Latent Diffusion Autoencoder
Daiki Koge, Naoaki Ono, Takashi Abe, Shigehiko Kanaya
Under Revision
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Research Articleposted 2025-01-28 16:49:52
E-GuARD: Expert-Guided Augmentation for Robust Interference Compound Detection
Vincenzo Palmacci, Yasmine Nahal, Matthias Welsch, Ola Engkvist, Samuel Kaski, Johannes Kirchmair
Published
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