arXiv:2609.38538v1 Announce Type: cross
Abstract: Random splitting can yield non-independent train--test subsets when a dataset contains related samples, as is common in certain applications such as...
By Anthony Lavertu, Jacob Cote, Sophie Gobeil, Jacques Corbeil, Isabeau Premont-Schwarz, Pascal Germain
arXiv:2608. 06713v1 Announce Type: new Abstract: Biomedical knowledge graphs (KGs) accelerate drug discovery, but standard pipelines assume query molecules already exist as graph entities, leaving unregistered molecules disconnected.
By Yiming Zhang, Hikaru Shindo, Shuan Chen, Kaushalya Madhawa, Jun Jin Choong, Yuna Oikawa, Takashi Fujiwara, Keisuke Ozawa
arXiv:2509. 00123v2 Announce Type: replace-cross Abstract: A fundamental challenge in microbial ecology is determining whether bacteria compete or cooperate in different environmental conditions.
By Oleksandr Cherednichenko, Josephine Solowiej-Wedderburn, Laura M. Carroll, Eric Libby
Monroe is a new molecular foundation model that improves upon existing models by pre‑training on over 81 million molecules from the PM6 quantum chemistry dataset, enhancing stereochemistry representation, and introducing novel training losses such as conformer denoising and embedding decorrelation. It also incorporates a prior‑data‑fitted model (TabPFN) for downstream in‑context prediction and demonstrates superior performance on Polaris benchmarks and activity cliff tests. Ablation studies show that the PFN‑based downstream approach can upgrade other models, producing state‑of‑the‑art variants MiniMol_PFN and CheMeleon_PFN.
By Blazej Banaszewski, Andrew W. Fitzgibbon
arXiv:2607. 20539v1 Announce Type: cross Abstract: While deep learning has accelerated drug discovery, its impact on biomanufacturing has been considerably more limited.
By Kyunghoon Hur, Eunjung Jeon, Hyun Woo Kim, Gyubok Lee, Seongjun Yang
arXiv:2609.37555v1 Announce Type: new
Abstract: Drug discovery is a costly and high-risk process, where toxicity-related failures remain a major cause of attrition in both preclinical and clinical st...
By Noel Suarez-Barro, Manuel Lama, Juan C. Vidal