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.
By Jie Li, Kathryn E. Kirchoff, Dante A. Pertusi, Zhizhuo Zhang
arXiv:2608. 14293v1 Announce Type: cross Abstract: High-content microscopy enables systematic profiling of cellular responses to chemical perturbations, but the scale of the chemical space makes exhaustive phenotypic characterization experimentally infeasible.
By Gauthier Avit\'e, Maxime Sanchez-Renauld, Nicolas Bourriez, Auguste Genovesio
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:2606. 08973v1 Announce Type: cross Abstract: Fundamental investigations into how different molecular encoding methods affect molecular property prediction remain relatively limited.
By Sheng-Ya Chen, Shan-Ju Yeh
The study evaluates whether a portfolio of compact, semantically named descriptor blocks can match the performance of a 2048‑dimensional CheMeleon embedding in low‑data molecular assays. Using a fixed 11‑dimensional physicochemical base and greedily adding provenance‑screened blocks, the portfolio achieves a mean test AUC of 0.762 across nine ADME/Tox assays, comparable to CheMeleon’s 0.764 and better than Mordred’s 0.756. The results meet a predeclared pooled parity threshold but not all per‑assay thresholds, and further analysis confirms the competitiveness of the auditable representation while highlighting unresolved assay‑level differences.
By Yiqi Yao, Miquel Duran-Frigola
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.
By Yuxin Zhang, Yiyao Li, Ping Shu Ho, Simon See, Zhenqin Wu, Kevin Tsia
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.
By Jiayuan Chen, Botao Yu, Tianyu Liu, Thai-Hoang Pham, Meng Wu, Ping Zhang
arXiv:2607. 24848v1 Announce Type: cross Abstract: Pretrained molecular encoders are commonly evaluated through downstream prediction, but predictive accuracy alone does not establish that a learned representation captures reproducible scientific structure, adds information beyond strong conventional baselines, or transfers out of distribution.
By Kai Lun Huang (California State University, Fullerton), Wei Chieh Sun (University of Washington)
SCALE is a conditional transport model that treats cells as unordered sets to predict treated cell populations without requiring cell-level matching. It uses a shared set-aware encoder and a conditional DiT backbone to learn latent transport, enabling endpoint supervision that is directly delta-aligned. Across diverse perturbation types—including genetic, chemical, developmental, and immune—SCALE accurately recovers gene‑expression changes, response directions, and population structure, outperforming competing methods on CRISPR data and successfully prioritizing cytokines that elicit distinct immune responses.
By Shuizhou Chen, Lang Yu, Xueqin Lin, Xinjie Mao, Songming Zhang, Xinyu Gu, Hao Wu, Sheng Xu, Kedu Jin, Lei Bai, Quan Qian, Qin Chen, Qiang Gao, Siqi Sun, Zhangyang Gao
The paper reports a large-scale, compute-controlled study of Chemical Language Models (CLMs) involving over 30,000 experiments across different molecular representations, tokenizations, model sizes, datasets, and architectures. It finds clear scaling trends in pretraining loss but shows that these improvements do not translate into proportional gains in goal-directed molecular design, with chemical syntax saturating early while semantic properties develop more slowly. The authors release a new suite of models, NovoMolGen, that achieves state-of-the-art results in drug discovery tasks, highlighting a disconnect between representation learning and downstream design and calling for new pretraining paradigms that target chemical semantics.
By Roshan Balaji, Kamran Chitsaz, Quentin Fournier, Nirav Pravinbhai Bhatt, Sarath Chandar
arXiv:2610.18651v2 Announce Type: replace
Abstract: Chemical language models (CLMs) are pretrained on large corpora of molecules with the aim of learning representations that transfer to diverse down...
By Leif Sieben, Yoel Zimmermann
arXiv:2610.10473v1 Announce Type: new
Abstract: Cell viability assessment is a core requirement in cell culture systems, with critical applications in biopharmaceutical manufacturing and drug develop...
By Amir Reza Vazifeh, Christian Zeigler, Sornanathan Meyyappan, Richard Jeske, Jason W. Fleischer