arXiv:2511. 19264v2 Announce Type: replace-cross Abstract: Generative Flow Networks (GFlowNets) construct molecules through sequential decisions, but their internal policies remain opaque, limiting adoption in drug discovery, where chemists need interpretable rationales for proposed structures.
By Amirtha Varshini A S, Duminda S. Ranasinghe, Hok Hei Tam
arXiv:2606. 03435v1 Announce Type: new Abstract: Cell Painting combines multiplexed fluorescent staining, high-content imaging, and quantitative analysis to generate high-dimensional phenotypic readouts to support diverse downstream tasks such as mechanism-of-action (MoA) inference, toxicity prediction, and construction of drug-disease atlases.
By Yuxin Zhang, Yiyao Li, Ping Shu Ho, Simon See, Zhenqin Wu, Kevin Tsia
arXiv:2608. 10480v1 Announce Type: new Abstract: Large language models (LLMs) are widely applied across chemical tasks, such as molecular property prediction, which underpins drug discovery.
By Junwoo Park, Minyoung Shin, Cheol Soon Lee, Sujee Lee
arXiv:2510. 23379v2 Announce Type: replace-cross Abstract: We investigate a relatively under-explored class of hybrid neurosymbolic models that integrate symbolic learning with neural reasoning to construct data generators meeting formal correctness criteria.
By Ashwin Srinivasan, Tirtharaj Dash, A Baskar, Michael Bain, Sanjay Kumar Dey, Mainak Banerjee
arXiv:2607. 02928v1 Announce Type: new Abstract: Cold-start drug-drug interaction (DDI) prediction for new drugs is critical for minimizing unexpected adverse drug reactions.
By Di Wu, Hongyi Sun, Haichao Xu, Jia Chen, Zhong Chen, Jie Yang
Large language models (LLMs) are widely applied across chemical tasks, such as molecular property prediction, which underpins drug discovery. Molecular LLMs represent a molecule through several modalities, notably a 1D SMILES sequence or a 2D molecular graph.