arXiv:2607. 11701v1 Announce Type: cross Abstract: Quantitative Structure-Activity Relationship ($\mathtt{QSAR}$) modeling is a foundational computational methodology in early-stage drug discovery, heavily relied upon for predicting compound toxicity, bioavailability, and therapeutic potential.
arXiv:2608. 19304v1 Announce Type: cross Abstract: Lung cancer screening with low-dose chest computed tomography reduces mortality, but its impact is limited by uptake, adherence, and management challenges.
arXiv:2508. 19437v2 Announce Type: replace-cross Abstract: The importance of analyzing nontrivial datasets when testing quantum machine learning (QML) models is becoming increasingly prominent in literature, yet a cohesive framework for understanding dataset characteristics remains elusive.
arXiv:2606. 30170v1 Announce Type: cross Abstract: Generative molecular design is shaped by simple proxy benchmarks for drug-like properties and models pretrained on large pharmaceutical datasets.
The paper introduces MMD-FUSE, a two-sample test that remains effective on small datasets by fusing classical and quantum kernels. By combining the inductive biases of classical kernels with the expressive power of quantum kernels, the hybrid approach achieves higher test power, especially for small, high‑dimensional data. Experiments on synthetic and real clinical datasets confirm that the method consistently outperforms purely classical counterparts and adapts robustly to varied data characteristics.
arXiv:2609.16527v1 Announce Type: cross Abstract: Exploring the chemical space of flexible molecules remains challenging because the vast number of possible compounds and conformations, together with...
arXiv:2609.23476v1 Announce Type: cross Abstract: A potential path forward is Quantum Machine Learning (QML), which aims to leverage quantum computing in conjunction with classical machine learning t...
arXiv:2601. 00921v3 Announce Type: replace-cross Abstract: Chronic obstructive pulmonary disease (COPD) affects hundreds of millions of people worldwide, and skeletal-muscle dysfunction is clinically important.
Exploring the chemical space of flexible molecules remains challenging because the vast number of possible compounds and conformations, together with the increasing cost and limited generalization of...
arXiv:2503. 17020v2 Announce Type: replace-cross Abstract: Kernel methods compare inputs through feature maps.
arXiv:2606. 14194v1 Announce Type: cross Abstract: This paper presents a two-stage Hybrid Classical-Quantum (HCQ) pipeline for binary Alzheimer's disease (AD) classification from 3D T1-weighted structural MRI volumes, where the classical and quantum components are designed to complement each other rather than operate independently.
arXiv:2510. 03389v2 Announce Type: replace-cross Abstract: Current quantum computers require algorithms that use limited resources economically.
Monroe is a new molecular foundation model that improves upon existing models by pre‑training on over 81 million molecules from the PM6 quantum chemistry dataset, enhancing stereochemistry representation, and introducing novel training losses such as conformer denoising and embedding decorrelation. It also incorporates a prior‑data‑fitted model (TabPFN) for downstream in‑context prediction and demonstrates superior performance on Polaris benchmarks and activity cliff tests. Ablation studies show that the PFN‑based downstream approach can upgrade other models, producing state‑of‑the‑art variants MiniMol_PFN and CheMeleon_PFN.