arXiv:2606. 28465v1 Announce Type: cross Abstract: This work examines perturbation generalization in spatial foundation-model embeddings derived from fluorescence microscopy images.
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: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...
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.
arXiv:2607. 04557v1 Announce Type: cross Abstract: 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.
arXiv:2608. 01734v1 Announce Type: new Abstract: Predicting transcriptomic responses to small-molecule perturbations across cell lines is central to drug discovery, but exhaustive profiling of drug-cell combinations is infeasible.
The paper introduces ReGeoDTA, a framework that preserves chemical heterogeneity and continuous geometric relationships in drug and protein representations to improve drug–target affinity prediction. Experiments on three benchmark datasets show that maintaining representation fidelity consistently enhances predictive accuracy across various DTA architectures, while degrading representations harms performance and cannot be recovered by more complex downstream models. The study highlights representation fidelity as a key upstream design principle for accurate and generalizable affinity prediction.
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: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.
SpaFactor is a lightweight framework that predicts spatial gene expression from hematoxylin and eosin images by fusing central spot visuals with multiscale neighborhood context. It uses a residual MLP to map tissue microenvironment to low‑dimensional latent gene programs, which are decoded into coordinated multi‑gene predictions. Across five public cohorts, SpaFactor outperforms existing methods, especially for spatially variable genes, and better recovers biologically organized spatial patterns.
arXiv:2607. 20550v1 Announce Type: cross Abstract: The traditional "one drug, one target" paradigm of structure-based drug design (SBDD) frequently proves inadequate for treating multifactorial diseases such as cancer and neurodegenerative disorders, owing to compensatory signaling pathways and the emergence of drug resistance.
The paper presents MoCoP v2, an enhanced contrastive pretraining method that aligns small molecule embeddings with deep‑learning‑derived cell morphology profiles. By replacing CellProfiler fingerprints with richer image‑encoded features, the new embeddings better capture how molecules alter cell morphology, leading to improved QSAR, toxicity, ADME, and activity predictions. Performance scales log‑linearly with training data size, indicating further gains with larger datasets.
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.