Zhengyuan Zhou

Fang Wu, Zhengyuan Zhou, Shuting Jin et al.

Therapeutic peptides show promise in targeting previously undruggable binding sites, with recent advancements in deep generative models enabling full-atom peptide co-design for specific protein receptors. However, the critical role of molecular surfaces in protein-protein interactions (PPIs) has been underexplored. To bridge this gap, we propose an omni-design peptides generation paradigm, called SurfFlow, a novel surface-based generative algorithm that enables comprehensive co-design of sequence, structure, and surface for peptides. SurfFlow employs a multi-modality conditional flow matching (CFM) architecture to learn distributions of surface geometries and biochemical properties, enhancing peptide binding accuracy. Evaluated on the comprehensive PepMerge benchmark, SurfFlow consistently outperforms full-atom baselines across all metrics. These results highlight the advantages of considering molecular surfaces in de novo peptide discovery and demonstrate the potential of integrating multiple protein modalities for more effective therapeutic peptide discovery.

Miao Lu, Yuxuan Han, Han Zhong et al.

Assortment optimization is a fundamental challenge in modern retail and recommendation systems, where the goal is to select a subset of products that maximizes expected revenue under complex customer choice behaviors. While recent advances in data-driven methods have leveraged historical data to learn and optimize assortments, these approaches typically rely on strong assumptions -- namely, the stability of customer preferences and the correctness of the underlying choice models. However, such assumptions frequently break in real-world scenarios due to preference shifts and model misspecification, leading to poor generalization and revenue loss. Motivated by this limitation, we propose a robust framework for data-driven assortment optimization that accounts for potential distributional shifts in customer choice behavior. Our approach models potential preference shift from a nominal choice model that generates data and seeks to maximize worst-case expected revenue. We first establish the computational tractability of robust assortment planning when the nominal model is known, then advance to the data-driven setting, where we design statistically optimal algorithms that minimize the data requirements while maintaining robustness. Our theoretical analysis provides both upper bounds and matching lower bounds on the sample complexity, offering theoretical guarantees for robust generalization. Notably, we uncover and identify the notion of ``robust item-wise coverage'' as the minimal data requirement to enable sample-efficient robust assortment learning. Our work bridges the gap between robustness and statistical efficiency in assortment learning, contributing new insights and tools for reliable assortment optimization under uncertainty.

Yuxiao Wen, Yanjun Han, Zhengyuan Zhou

We study regret minimization in repeated first-price auctions (FPAs), where a bidder observes only the realized outcome after each auction -- win or loss. This setup reflects practical scenarios in online display advertising where the actual value of an impression depends on the difference between two potential outcomes, such as clicks or conversion rates, when the auction is won versus lost. We analyze three outcome models: (1) adversarial outcomes without features, (2) linear potential outcomes with features, and (3) linear treatment effects in features. For each setting, we propose algorithms that jointly estimate private values and optimize bidding strategies, achieving near-optimal regret bounds. Notably, our framework enjoys a unique feature that the treatments are also actively chosen, and hence eliminates the need for the overlap condition commonly required in causal inference.

Zihao Hu, Xiaoyu Fan, Yuan Yao et al.

First-price auctions have recently gained significant traction in digital advertising markets, exemplified by Google's transition from second-price to first-price auctions. Unlike in second-price auctions, where bidding one's private valuation is a dominant strategy, determining an optimal bidding strategy in first-price auctions is more complex. From a learning perspective, the learner (a specific bidder) can interact with the environment (other bidders, i.e., opponents) sequentially to infer their behaviors. Existing research often assumes specific environmental conditions and benchmarks performance against the best fixed policy (static benchmark). While this approach ensures strong learning guarantees, the static benchmark can deviate significantly from the optimal strategy in environments with even mild non-stationarity. To address such scenarios, a dynamic benchmark--representing the sum of the highest achievable rewards at each time step--offers a more suitable objective. However, achieving no-regret learning with respect to the dynamic benchmark requires additional constraints. By inspecting reward functions in online first-price auctions, we introduce two metrics to quantify the regularity of the sequence of opponents' highest bids, which serve as measures of non-stationarity. We provide a minimax-optimal characterization of the dynamic regret for the class of sequences of opponents' highest bids that satisfy either of these regularity constraints. Our main technical tool is the Optimistic Mirror Descent (OMD) framework with a novel optimism configuration, which is well-suited for achieving minimax-optimal dynamic regret rates in this context. We then use synthetic datasets to validate our theoretical guarantees and demonstrate that our methods outperform existing ones.