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:2606. 04154v1 Announce Type: cross Abstract: Antibodies neutralize foreign antigens by binding to specific surface regions called epitopes.
CaliPPer is a post‑hoc framework that calibrates and predicts the performance of binding‑prediction models by combining a multi‑chain Sample‑to‑Domain Distance (S2DD) metric with distance‑aware Bayesian recalibration. It operates at three resolutions—generalisability score, aggregate performance prediction, and per‑sample confidence—achieving strong distance‑performance correlations (|r| = 0.80–0.92) and low prediction errors for AUROC, AP, and F1. In retrospective analyses of five published studies, CaliPPer increased true discovery rates, improving AUROC by up to +0.20 on unseen epitopes and variants and raising confirmed neoantigen findings from 0/5 to 3/5.
arXiv:2602. 17330v5 Announce Type: replace-cross Abstract: Comparative analysis of adaptive immune repertoires at population scale is hampered by two practical bottlenecks: the near-quadratic cost of pairwise affinity evaluations and dataset imbalances that obscure clinically important minority clonotypes.
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.
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. 28655v1 Announce Type: cross Abstract: Parameterized quantum circuits (PQCs) provide a flexible substrate for hybrid quantum machine learning (QML), but their practical value on Noisy Intermediate-Scale Quantum (NISQ) devices remains an empirical question, especially because training depth and scale can introduce optimization challenges such as barren plateaus.
arXiv:2603. 13431v3 Announce Type: replace-cross Abstract: Computational antibody design has seen rapid methodological progress, with dozens of deep generative methods proposed in the past three years, yet the field lacks a standardized benchmark for fair comparison and model development.
arXiv:2608. 19906v1 Announce Type: new Abstract: Accurately ranking active ligands for a target protein pocket from massive chemical libraries remains a central challenge in virtual screening.
arXiv:2512. 17678v2 Announce Type: replace-cross Abstract: Selecting compact and informative gene subsets from single-cell transcriptomic data is essential for biomarker discovery, improving interpretability, and cost-effective profiling.
arXiv:2606. 05139v1 Announce Type: new Abstract: The rapid advancement of high-throughput sequencing has led to large, high-dimensional omics datasets.
arXiv:2606. 30902v1 Announce Type: cross Abstract: T cell receptor (TCR)-epitope binding prediction is essential for understanding adaptive immunity and developing immunotherapies.
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.