arXiv subjects

Yunni Qu

Publications and source records attributed to Yunni Qu.

3 recordsLinked to original sources

arXiv2026

Relaxed Efficient Acquisition of Context and Temporal Features

In many biomedical applications, measurements are not freely available at inference time: each laboratory test, imaging modality, or assessment incurs financial cost, time burden, or patient risk. Longitudinal active feature acquisition (LAFA) seeks to optimize predictive performance under such constraints by adaptively selecting measurements over time, yet the problem remains inherently challenging due to temporally coupled decisions (missed early measurements cannot be revisited, and acquisition choices influence all downstream predictions). Moreover, real-world clinical workflows typically begin with an initial onboarding phase, during which relatively stable contextual descriptors (e.g., demographics or baseline characteristics) are collected once and subsequently condition longitudinal decision-making. Despite its practical importance, the efficient selection of onboarding context has not been studied jointly with temporally adaptive acquisition. We therefore propose REACT (Relaxed Efficient Acquisition of Context and Temporal features), an end-to-end differentiable framework that simultaneously optimizes (i) selection of onboarding contextual descriptors and (ii) adaptive feature--time acquisition plans for longitudinal measurements under cost constraints. REACT employs a Gumbel--Sigmoid relaxation with straight-through estimation to enable gradient-based optimization over discrete acquisition masks, allowing direct backpropagation from prediction loss and acquisition cost. Across real-world longitudinal health and behavioral datasets, REACT achieves improved predictive performance at lower acquisition costs compared to existing longitudinal acquisition baselines, demonstrating the benefit of modeling onboarding and temporally coupled acquisition within a unified optimization framework.

cs.LG↗

arXiv2025

NOCTA: Non-Greedy Objective Cost-Tradeoff Acquisition for Longitudinal Data

In many critical domains, features are not freely available at inference time: each measurement may come with a cost of time, money, and risk. Longitudinal prediction further complicates this setting because both features and labels evolve over time, and missing measurements at earlier timepoints may become permanently unavailable. We propose NOCTA, a Non-Greedy Objective Cost-Tradeoff Acquisition framework that sequentially acquires the most informative features at inference time while accounting for both temporal dynamics and acquisition cost. NOCTA is driven by a novel objective, NOCT, which evaluates a candidate set of future feature-time acquisitions by its expected predictive loss together with its acquisition cost. Since NOCT depends on unobserved future trajectories at inference time, we develop two complementary estimators: (i) NOCT-Contrastive, which learns an embedding of partial observations utilizing the induced distribution over future acquisitions, and (ii) NOCT-Amortized, which directly predicts NOCT for candidate plans with a neural network. Experiments on synthetic and real-world medical datasets demonstrate that both NOCTA estimators outperform existing baselines, achieving higher accuracy at lower acquisition costs.

cs.LG↗

arXiv2024

Reliable OOD Virtual Screening with Extrapolatory Pseudo-Label Matching

Machine learning (ML) models are increasingly deployed for virtual screening in drug discovery, where the goal is to identify novel, chemically diverse scaffolds while minimizing experimental costs. This creates a fundamental challenge: the most valuable discoveries lie in out-of-distribution (OOD) regions beyond the training data, yet ML models often degrade under distribution shift. Standard novelty-rejection strategies ensure reliability within the training domain but limit discovery by rejecting precisely the novel scaffolds most worth finding. Moreover, experimental budgets permit testing only a small fraction of nominated candidates, demanding models that produce reliable confidence estimates. We introduce EXPLOR (Extrapolatory Pseudo-Label Matching for OOD Uncertainty-Based Rejection), a framework that addresses both challenges through extrapolatory pseudo-labeling on latent-space augmentations, requiring only a single labeled training set and no access to unlabeled test compounds, mirroring the realistic conditions of prospective screening campaigns. Through a multi-headed architecture with a novel per-head matching loss, EXPLOR learns to extrapolate to OOD chemical space while producing reliable confidence estimates, with particularly strong performance in high-confidence regions, which is critical for virtual screening where only top-ranked candidates advance to experimental validation. We demonstrate state-of-the-art performance across chemical and tabular benchmarks using different molecular embeddings.

cs.LG↗