The paper introduces Explainability from Training (EFT), a model‑agnostic method that tracks how deep learning models learn and organize evidence during training. EFT is applied to four leading T cell receptor‑epitope prediction models, revealing distinct learning trajectories for CNNs and transformers, conflicts between TCR alpha and beta chain evidence, and differences in feature preferences when using real versus predicted structural data. The authors also present a new benchmark, TCR‑XAI2, comprising 388 experimentally resolved TCR‑epitope structures and several predicted models to evaluate these insights.
arXiv:2606. 30902v1 Announce Type: cross Abstract: T cell receptor (TCR)-epitope binding prediction is essential for understanding adaptive immunity and developing immunotherapies.
arXiv:2606. 04154v1 Announce Type: cross Abstract: Antibodies neutralize foreign antigens by binding to specific surface regions called epitopes.
arXiv:2606. 04994v1 Announce Type: new Abstract: Accurate computational prediction of T cell receptor (TCR) antigen specificity would transform the study of T cell biology and enable scalable immune engineering, yet existing models lack sufficient sensitivity and specificity for broad applications.
arXiv:2606. 28659v1 Announce Type: cross Abstract: High-fidelity molecular docking simulations can produce biologically relevant estimates of epitope-receptor binding affinity but are computationally expensive and therefore limit the number of candidates that can be screened for vaccine design.
arXiv:2512. 22240v5 Announce Type: replace-cross Abstract: Machine learning models are primarily judged by predictive performance, especially in applied genomics, where explanations are read as biological findings.
arXiv:2605. 21731v2 Announce Type: replace Abstract: Deep learning models are increasingly used in scientific prediction tasks where strong benchmark performance is often interpreted as evidence of scientifically meaningful behavior.
Accurate computational prediction of T cell receptor (TCR) antigen specificity would transform the study of T cell biology and enable scalable immune engineering, yet existing models lack sufficient sensitivity and specificity for broad applications. A major limitation is the absence of rigorously defined, unseen benchmark datasets that allow unbiased evaluation of model performance and generalizability.
arXiv:2606. 14245v1 Announce Type: new Abstract: Drug-target interaction (DTI) and affinity (DTA) predictors increasingly achieve strong benchmark scores, yet their internal use of sequence, fingerprint, and graph features often remains opaque.
arXiv:2605. 21610v2 Announce Type: replace Abstract: Antibody design methods condition on antigen structure to generate complementarity-determining regions (CDR), yet a systematic evaluation of baseline methods reveals that they largely ignore the antigen input.
arXiv:2606. 31126v1 Announce Type: new Abstract: Predicting biomolecular properties from limited labeled data is a central bottleneck in protein engineering and small-molecule design.
arXiv:2606. 08973v1 Announce Type: cross Abstract: Fundamental investigations into how different molecular encoding methods affect molecular property prediction remain relatively limited.
arXiv:2602. 01051v5 Announce Type: replace Abstract: Repertoire-level analysis of T cell receptors offers a biologically grounded signal for disease detection and immune monitoring, yet practical deployment is impeded by label sparsity, cohort heterogeneity, and the computational burden of adapting large encoders to new tasks.