arXiv:2506. 10912v4 Announce Type: replace Abstract: Toxicity remains a leading cause of early-stage drug development failure.
arXiv:2607. 00464v1 Announce Type: new Abstract: Current molecular generation benchmarks emphasize task complexity, molecule novelty, and property alignment; they largely overlook a critical concern: the potential safety risks of AI-generated molecules.
arXiv:2602. 02320v4 Announce Type: replace-cross Abstract: Molecular function is largely determined by structure.
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.
arXiv:2607. 25322v1 Announce Type: new Abstract: Multimodal drug discovery enables drug representation learning beyond chemical structure by incorporating cellular responses such as gene expression and cell morphology.
arXiv:2606. 05693v1 Announce Type: new Abstract: Large language models (LLMs) have shown promise for molecular property prediction, but their ability to reason over chemical structures remains limited, as molecular representations such as SMILES differ substantially from the natural language on which LLMs are primarily trained.
arXiv:2602. 02498v2 Announce Type: replace-cross Abstract: Large language models can produce toxic or inappropriate text even for benign inputs, creating risks when deployed at scale.
arXiv:2608. 11444v1 Announce Type: cross Abstract: Drug response prediction (DRP) models are an active area of research in pharmacogenomics, with growing potential to accelerate the identification of effective anticancer drugs.
arXiv:2608. 17567v1 Announce Type: cross Abstract: Pretrained molecular language models are increasingly used as molecular encoders for learning structure-property relationships.
arXiv:2607. 23175v1 Announce Type: cross Abstract: Reducing toxicity is often framed as a global alignment problem, yet perceptions of harmful language are subjective and context-dependent.
arXiv:2603. 25062v2 Announce Type: replace Abstract: Autoregressive molecular models assign probability to molecular serializations even though chemical identity is invariant to serialization.
arXiv:2607. 00931v1 Announce Type: new Abstract: Predicting cancer drug response from transcriptomic profiles is a cornerstone of precision oncology, yet the scientific value of machine learning models hinges not solely on predictive accuracy, but also on their capacity to generate reliable biological insights.
arXiv:2606. 08973v1 Announce Type: cross Abstract: Fundamental investigations into how different molecular encoding methods affect molecular property prediction remain relatively limited.