Ziping Xu

Ziping Xu, Eunjae Shim, Ambuj Tewari et al.

In this paper, we study a sequential decision-making problem, called Adaptive Sampling for Discovery (ASD). Starting with a large unlabeled dataset, algorithms for ASD adaptively label the points with the goal to maximize the sum of responses. This problem has wide applications to real-world discovery problems, for example drug discovery with the help of machine learning models. ASD algorithms face the well-known exploration-exploitation dilemma. The algorithm needs to choose points that yield information to improve model estimates but it also needs to exploit the model. We rigorously formulate the problem and propose a general information-directed sampling (IDS) algorithm. We provide theoretical guarantees for the performance of IDS in linear, graph and low-rank models. The benefits of IDS are shown in both simulation experiments and real-data experiments for discovering chemical reaction conditions.

Kevin Tan, Ziping Xu

Hybrid Reinforcement Learning (RL), leveraging both online and offline data, has garnered recent interest, yet research on its provable benefits remains sparse. Additionally, many existing hybrid RL algorithms (Song et al., 2023; Nakamoto et al., 2023; Amortila et al., 2024) impose coverage assumptions on the offline dataset, but we show that this is unnecessary. A well-designed online algorithm should "fill in the gaps" in the offline dataset, exploring states and actions that the behavior policy did not explore. Unlike previous approaches that focus on estimating the offline data distribution to guide online exploration (Li et al., 2023b), we show that a natural extension to standard optimistic online algorithms -- warm-starting them by including the offline dataset in the experience replay buffer -- achieves similar provable gains from hybrid data even when the offline dataset does not have single-policy concentrability. We accomplish this by partitioning the state-action space into two, bounding the regret on each partition through an offline and an online complexity measure, and showing that the regret of this hybrid RL algorithm can be characterized by the best partition -- despite the algorithm not knowing the partition itself. As an example, we propose DISC-GOLF, a modification of an existing optimistic online algorithm with general function approximation called GOLF used in Jin et al. (2021); Xie et al. (2022a), and show that it demonstrates provable gains over both online-only and offline-only reinforcement learning, with competitive bounds when specialized to the tabular, linear and block MDP cases. Numerical simulations further validate our theory that hybrid data facilitates more efficient exploration, supporting the potential of hybrid RL in various scenarios.

Yongyi Guo, Ziping Xu

Contextual bandit algorithms have transformed modern experimentation by enabling real-time adaptation for personalized treatment and efficient use of data. Yet these advantages create challenges for statistical inference due to adaptivity. A fundamental property that supports valid inference is policy convergence, meaning that action-selection probabilities converge in probability given the context. Convergence ensures replicability of adaptive experiments and stability of online algorithms. In this paper, we highlight a previously overlooked issue: widely used algorithms such as LinUCB may fail to converge when the reward model is misspecified, and such non-convergence creates fundamental obstacles for statistical inference. This issue is practically important, as misspecified models -- such as linear approximations of complex dynamic system -- are often employed in real-world adaptive experiments to balance bias and variance. Motivated by this insight, we propose and analyze a broad class of algorithms that are guaranteed to converge even under model misspecification. Building on this guarantee, we develop a general inference framework based on an inverse-probability-weighted Z-estimator (IPW-Z) and establish its asymptotic normality with a consistent variance estimator. Simulation studies confirm that the proposed method provides robust and data-efficient confidence intervals, and can outperform existing approaches that exist only in the special case of offline policy evaluation. Taken together, our results underscore the importance of designing adaptive algorithms with built-in convergence guarantees to enable stable experimentation and valid statistical inference in practice.

Ziping Xu, Zifan Xu, Runxuan Jiang et al.

Multitask Reinforcement Learning (MTRL) approaches have gained increasing attention for its wide applications in many important Reinforcement Learning (RL) tasks. However, while recent advancements in MTRL theory have focused on the improved statistical efficiency by assuming a shared structure across tasks, exploration--a crucial aspect of RL--has been largely overlooked. This paper addresses this gap by showing that when an agent is trained on a sufficiently diverse set of tasks, a generic policy-sharing algorithm with myopic exploration design like $ε$-greedy that are inefficient in general can be sample-efficient for MTRL. To the best of our knowledge, this is the first theoretical demonstration of the "exploration benefits" of MTRL. It may also shed light on the enigmatic success of the wide applications of myopic exploration in practice. To validate the role of diversity, we conduct experiments on synthetic robotic control environments, where the diverse task set aligns with the task selection by automatic curriculum learning, which is empirically shown to improve sample-efficiency.

Ziping Xu, Hinal Jajal, Sung Won Choi et al.

Medication adherence is critical for the recovery of adolescents and young adults (AYAs) who have undergone hematopoietic cell transplantation (HCT). However, maintaining adherence is challenging for AYAs after hospital discharge, who experience both individual (e.g. physical and emotional symptoms) and interpersonal barriers (e.g., relational difficulties with their care partner, who is often involved in medication management). To optimize the effectiveness of a three-component digital intervention targeting both members of the dyad as well as their relationship, we propose a novel Multi-Agent Reinforcement Learning (MARL) approach to personalize the delivery of interventions. By incorporating the domain knowledge, the MARL framework, where each agent is responsible for the delivery of one intervention component, allows for faster learning compared with a flattened agent. Evaluation using a dyadic simulator environment, based on real clinical data, shows a significant improvement in medication adherence (approximately 3%) compared to purely random intervention delivery. The effectiveness of this approach will be further evaluated in an upcoming trial.

Tarun Gogineni, Ziping Xu, Exequiel Punzalan et al.

Molecular geometry prediction of flexible molecules, or conformer search, is a long-standing challenge in computational chemistry. This task is of great importance for predicting structure-activity relationships for a wide variety of substances ranging from biomolecules to ubiquitous materials. Substantial computational resources are invested in Monte Carlo and Molecular Dynamics methods to generate diverse and representative conformer sets for medium to large molecules, which are yet intractable to chemoinformatic conformer search methods. We present TorsionNet, an efficient sequential conformer search technique based on reinforcement learning under the rigid rotor approximation. The model is trained via curriculum learning, whose theoretical benefit is explored in detail, to maximize a novel metric grounded in thermodynamics called the Gibbs Score. Our experimental results show that TorsionNet outperforms the highest scoring chemoinformatics method by 4x on large branched alkanes, and by several orders of magnitude on the previously unexplored biopolymer lignin, with applications in renewable energy.