arXiv:2606. 16979v1 Announce Type: new Abstract: Pairwise learning is a specialized form of supervised learning that focuses on predicting outcomes for pairs of objects.
arXiv:2608. 13797v1 Announce Type: new Abstract: Computational approaches to drug discovery involve multiple sub-problems, and among them, drug-target binding affinity prediction plays an important role.
arXiv:2606. 02345v1 Announce Type: cross Abstract: Many machine learning problems, including similarity learning, ranking, and clustering, rely on empirical pairwise loss functions whose quadratic computational cost quickly becomes prohibitive at scale.
arXiv:2606. 11057v1 Announce Type: new Abstract: Despite its importance to applications in protein design, predicting protein properties like binding affinity and thermostability from sparse experimental data remains a significant challenge.
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. 12219v1 Announce Type: new Abstract: Treating patients with combinations of drugs reduces the risk of resistance to any individual drug.
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.
Learning neural set functions is pivotal to a wide range of important applications, including compound selection in AI-driven drug discovery and product recommendation. Recent work has introduced optimal subset oracles to implicitly learn set functions under practical weakly supervised settings, where model parameters are optimized through mean-field variational inference.
arXiv:2607. 11555v1 Announce Type: new Abstract: Learning neural set functions is pivotal to a wide range of important applications, including compound selection in AI-driven drug discovery and product recommendation.
arXiv:2606. 26657v1 Announce Type: new Abstract: Identifying high-utility candidates from massive discrete spaces under expensive evaluations is a recurring challenge across the sciences, with structure-based drug discovery as a prominent example.
arXiv:2506. 13196v5 Announce Type: replace Abstract: Accurate prediction of protein-ligand binding affinity is critical for drug discovery.
arXiv:2412. 05894v2 Announce Type: replace-cross Abstract: Federated learning (FL) enables collaborative analysis of biomedical data without exchanging sensitive patient-level information, but its performance in multi-center studies may be compromised by batch effects which can obscure biological signals.
arXiv:2509. 00704v2 Announce Type: replace Abstract: The scalability of pool-based active learning is limited by the computational cost of evaluating large unlabeled datasets, a challenge that is particularly acute in virtual screening for drug discovery.