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.
arXiv:2603. 13377v2 Announce Type: replace-cross Abstract: Representation learning has driven major advances in natural image analysis by enabling models to acquire high-level semantic features.
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.
arXiv:2608.07632v2 Announce Type: replace-cross Abstract: Image-based profiling captures rich phenotypic signatures for drug discovery and functional genomics. Large public datasets like JUMP Cell Pa...
arXiv:2604. 24474v2 Announce Type: replace Abstract: Molecular similarity plays a central role in ligand-based drug discovery, such as virtual screening, analog searching, and goal-directed molecular generation.
The study evaluates self‑supervised learning (SSL) models pretrained on ImageNet‑1k and the Human Protein Atlas (HPA) Field‑of‑View (FOV) for protein localization in microscopy images. DINO‑based Vision Transformer backbones pretrained on either dataset transfer well to the OpenCell dataset, achieving strong performance even without fine‑tuning and improving further when fine‑tuned (0.704 ± 0.027 macro F1 on 17 classes). At the single‑cell level, the HPA‑pretrained model outperforms others in k‑nearest‑neighbor classification across all neighborhood sizes (macro F1 ≥ 0.515).
arXiv:2608. 02688v1 Announce Type: cross Abstract: Phenotypic drug discovery enables the discovery of functional relationships between molecular structures and cellular responses.
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:2606. 29949v1 Announce Type: cross Abstract: H&E-stained whole-slide images offer cohort-scale availability and rich spatial context but lack molecular specificity, whereas bulk RNA-seq provides transcriptome-wide resolution at high cost with limited archival availability.
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:2506. 13196v5 Announce Type: replace Abstract: Accurate prediction of protein-ligand binding affinity is critical for drug discovery.
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.
Mol-JEPA is a scalable multimodal framework that learns molecular world models by using modality masking instead of suboptimal perturbations. It incorporates diverse data such as molecular structures, cellular phenotypes, binding affinities, ADMET profiles, quantum chemistry simulations, and other drug‑discovery information. Benchmarks show that the representations it learns perform strongly, highlighting the benefit of embedding biochemical context via latent‑space prediction.