arXiv:2603. 25062v2 Announce Type: replace Abstract: Autoregressive molecular models assign probability to molecular serializations even though chemical identity is invariant to serialization.
By Xinyu Wang, Fei Dou, Jinbo Bi, Minghu Song
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:2607. 17671v1 Announce Type: new Abstract: Large-scale single-cell perturbation atlases make it possible to ask an inverse question: given an observed transcriptional response, which annotated targets and compounds in a fixed library are most consistent with that response?
By Kseniia Vaniushkina, Jeongmin Lim, Jinyong Park
arXiv:2606. 31126v1 Announce Type: new Abstract: Predicting biomolecular properties from limited labeled data is a central bottleneck in protein engineering and small-molecule design.
By Davy Guan, Lu Zhang, Asiri Wijesinghe, Allen Zhu, He Zhao, Helen Power, F. Hafna Ahmed, Andrew Warden, Cheng Soon Ong, Daniel M. Steinberg
arXiv:2606. 27242v1 Announce Type: new Abstract: Training-free source selection for LLM families with shared vocabularies arises in scientific string domains such as SMILES, protein, and genomic sequences, where candidate corpora share a tokenizer but differ in prediction targets.
By John Sweeney
Accurate prediction of patient-specific therapeutic response from pre-treatment transcriptomes is hindered by the scarcity of matched clinical response labels and post-treatment molecular profiles. Preclinical transfer-learning models can simulate drug-induced expression changes but are often hard to interpret and unstable, whereas knowledge-graph methods provide mechanistic context yet remain static and fail to capture drug-induced transcriptomic perturbation dynamics.