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.
The paper introduces PhenoAIR, a reliability‑aware multi‑agent framework for predicting mechanisms of action (MOA) from Cell Painting morphological profiles. It treats retrieved neighbors as uncertain evidence, calibrating their reliability based on source, phenotype stability, and mechanism confusion, and refines predictions through controller‑guided evidence evaluation. PhenoAIR is benchmarked on JUMP Cell Painting data and outperforms both representation‑matching and LLM‑based baselines across controlled, realistic, and open‑world settings.
ChemVTS-Bench is a domain-authentic benchmark that evaluates Visual‑Textual‑Symbolic reasoning in multimodal large language models for chemistry. It presents diverse chemical problems—organic molecules, inorganic materials, and 3D crystal structures—in three input modes: visual-only, visual‑text hybrid, and SMILES-based symbolic. The benchmark includes an automated agent workflow for inference, answer verification, and failure diagnosis, and shows that visual-only inputs and structural chemistry remain challenging for current models.
arXiv:2506. 10912v4 Announce Type: replace Abstract: Toxicity remains a leading cause of early-stage drug development failure.
arXiv:2609.37384v1 Announce Type: new Abstract: Molecular representation learning is central to computer-aided drug discovery. Molecular graphs, SMILES strings, and 3D conformations provide complemen...
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.
arXiv:2603. 02274v3 Announce Type: replace-cross Abstract: Precision oncology is currently limited by the small-N, large-P paradox, where high-dimensional genomic data is abundant but pharmacological response samples are sparse.
ProbeMatchDTI is a new framework for drug‑target interaction prediction that uses probe‑driven pattern matching to preserve weak biochemical signals. It introduces IterProbe, which retains contextual states across refinement depths and selects them with learnable probes, and BindingProbe, which models drug‑protein complementarity at both local and whole‑pair levels. Experiments show that ProbeMatchDTI outperforms existing methods, improving AUC‑ROC by 2.0% on BindingDB and 0.5% on DrugBank, and its predictions can be integrated into downstream drug‑discovery workflows.
arXiv:2606. 28465v1 Announce Type: cross Abstract: This work examines perturbation generalization in spatial foundation-model embeddings derived from fluorescence microscopy images.
arXiv:2410. 05289v4 Announce Type: replace Abstract: Background: Neurosymbolic (NeSy) artificial intelligence describes the combination of logic or rule-based techniques with neural networks.
arXiv:2607. 22712v1 Announce Type: cross Abstract: Single-cell light microscopy images have become an important data source for characterizing cell phenotypes, but their complexity and heterogeneity pose challenges to high-throughput automated analysis.
ProbeMatchDTI introduces a probe-driven framework for drug‑target interaction prediction that preserves weak biochemical signals by using IterProbe to retain contextual states and BindingProbe to model cross‑entity complementarity at multiple scales. The method improves AUC‑ROC by 2.0% on BindingDB and 0.5% on DrugBank compared to prior biochemical representation learning approaches. Feature‑level analyses confirm the effectiveness of the probe-driven pattern matching, and the predictions are linked to an evidence‑guided downstream drug‑discovery workflow for candidate refinement and validation planning.