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Published as a conference paper at NeurIPS 2026

Chem-PerturBridge: a harmonized compendium of small molecule perturbation transcriptomic effects

Artur Szałata, Olga Novitskaia, Maiia Shulman, Matthew Mella, Altynbek Zhubanchaliyev, Fabian Theis

Abstract

Large perturbation models require training data encompassing chemical, cellular, and assay diversity. Current transcriptomic resources for small-molecule modeling, however, are fragmented across technologies, metadata conventions, controls, doses, and preprocessing pipelines. We introduce Chem-PerturBridge, a harmonized multi-dataset resource comprising over 37k compounds, 136 cellular contexts, and 1.25M transcriptomic samples across eight assay types, with standardized identifiers, metadata, and replicate-aware condition-level effects. We use the resource to evaluate matched-condition agreement across datasets and replicate agreement within datasets. Matched same-compound conditions generally show weak agreement in fine-grained logFC rankings and magnitudes across most dataset pairs, often falling below same-context different-compound baselines. In contrast, logFC direction agreement is substantially more stable and usually exceeds these baselines. We further evaluate Chem-PerturBridge as a pretraining resource for compound representation learning. Under a compound-held-out OP3 evaluation split, embeddings pretrained on Chem-PerturBridge improve over L1000-only embeddings, Morgan fingerprints, and the descriptor-free OP3 baseline across metrics. Chem-PerturBridge therefore supports both diagnostic evaluation of cross-dataset signature agreement and model-oriented reuse of heterogeneous perturbation transcriptomic data.

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