arXiv:2606. 17127v1 Announce Type: cross Abstract: Antimicrobial resistance causes to over a million deaths annually.
arXiv:2504. 17247v3 Announce Type: replace Abstract: Deep learning-based antimicrobial peptide (AMP) discovery faces critical challenges such as limited controllability, lack of representations that efficiently model antimicrobial properties, and low experimental hit rates.
Antimicrobial peptides (AMPs) often act against multiple pathogen classes, making multi-label activity prediction a more realistic screening target than binary antimicrobial classification. The ESCAPE...
The study demonstrates that a simple, sequence-only approach using 330 interpretable descriptors and the TabPFN tabular foundation model can outperform complex multimodal deep learning methods for multi-label antimicrobial peptide activity prediction. On the ESCAPE benchmark (82,359 peptides, five labels), a label‑powerset TabPFN model achieved a mean average precision of 77.8%, surpassing the previous best of 72.1%. The approach also shows that predicted structure is unnecessary, that a small set of global physicochemical scalars can recover most performance, and that modeling label dependence benefits rare activities and informs assay prioritization.
arXiv:2606.27824v3 Announce Type: replace-cross Abstract: Therapeutic peptides are a promising drug modality, but their generation must satisfy multiple therapeutic constraints. We introduce BindSafe...
arXiv:2606. 08802v1 Announce Type: new Abstract: Standard flow and diffusion pre-training matches the distribution of available data (e.
arXiv:2511. 03354v2 Announce Type: replace-cross Abstract: Generative artificial intelligence (GenAI) is transforming bioinformatics by advancing genomics, proteomics, transcriptomics, structural biology, and drug discovery.
arXiv:2608.24610v1 Announce Type: new Abstract: Generative adversarial networks (GANs) have garnered considerable attention in molecular discovery for their ability to generate novel and high-quality...
arXiv:2509. 26405v2 Announce Type: replace Abstract: We introduce InVirtuoGen, a discrete flow generative model for fragmented SMILES for de novo and fragment-constrained generation, and target-property/lead optimization of small molecules.
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:2608. 08182v1 Announce Type: cross Abstract: Machine learning models for MALDI-TOF mass spectrometry have shown considerable promise for clinical microbiology tasks such as microbial identification and antimicrobial resistance prediction.
arXiv:2607. 20539v1 Announce Type: cross Abstract: While deep learning has accelerated drug discovery, its impact on biomanufacturing has been considerably more limited.
arXiv:2607. 08404v1 Announce Type: cross Abstract: Current computational approaches for drug design typically focus on generating molecules conditioned on specific targets or general molecular properties, often neglecting the influence of disease context on target behavior and therapeutic outcomes.