arXiv subjects

Kan Xu

Publications and source records attributed to Kan Xu.

16 recordsLinked to original sources

arXiv2026

From Materials Database to Materials Bank: Assetizing Data for AI Driven Materials Innovation

Driven by high-throughput experimentation, computational modeling, and artificial intelligence (AI), materials data has expanded at an unprecedented rate. Conventional materials databases function only as passive repositories, archiving raw experimental records indiscriminately including both successful and failed data, without systematic value filtering or asset management. This creates a critical gap between massive data accumulation and actionable innovation, hindering the identification of high-potential materials and industrial translation. To address this bottleneck, we propose an industrialization-oriented Materials Bank, a dedicated valuefiltering and assetization layer that operates beyond traditional databases. It does not merely curate high-quality data but systematically elevates qualified candidates into standardized, upgradable materials assets via a multi-dimensional BankCard framework covering scientific validity, synthesis feasibility, application readiness, and industrial value. By unifying databases, AI models, automated experimentation, and multi-criteria assessment into a cohesive closed-loop ecosystem, the Materials Bank establishes a clear trajectory from data to knowledge, candidate, asset, and product. It serves not as an enhanced database or screening tool, but as a decision infrastructure bridging academic discovery and industrial demand, offering a scalable paradigm to accelerate AI-driven materials innovation and deliver tangible real-world impact.

cond-mat.mtrl-sci↗

arXiv2026

Empowering Polymeric Materials Discovery by Artificial Intelligence

Polymeric materials underpin modern technologies spanning energy storage, microelectronics, healthcare and sustainable manufacturing. Yet their rational design remains exceptionally challenging because material performance emerges from complex interactions among molecular composition, chain architecture, processing history and hierarchical structural evolution across multiple length and time scales. Consequently, polymer research has long relied on labor-intensive experimentation and fragmented modeling approaches, limiting both mechanistic understanding and innovation efficiency. Recent advances in data infrastructure, machine learning, large artificial intelligence (AI) models and laboratory automation are beginning to reshape this landscape. Rather than functioning as isolated tools, polymer databases, predictive models, AI agents and automated laboratories are increasingly converging into interconnected discovery ecosystems. As a result, the central challenge is shifting from improving predictive accuracy alone to enabling reliable decision-making, adaptive learning and seamless integration across computation, experimentation and scientific reasoning. We argue that polymer science is entering an era of autonomous discovery, in which data, simulation, reasoning and experimentation operate within self-improving feedback loops that continuously generate hypotheses, design materials, execute experiments and refine predictive models. By unifying molecular design, process optimization, experimental validation and industrial translation, such autonomous ecosystems establish a more predictive, reproducible and scalable paradigm for polymer innovation, fundamentally transforming how polymer research is conducted.

physics.chem-ph↗

arXiv2026

Adaptive Combinatorial Experimental Design: Pareto Optimality for Decision-Making and Inference

In this paper, we provide the first investigation into adaptive combinatorial experimental design, focusing on the trade-off between regret minimization and statistical power in combinatorial multi-armed bandits (CMAB). While minimizing regret requires repeated exploitation of high-reward arms, accurate inference on reward gaps requires sufficient exploration of suboptimal actions. We formalize this trade-off through the concept of Pareto optimality and establish equivalent conditions for Pareto-efficient learning in CMAB. We consider two relevant cases under different information structures, i.e., full-bandit feedback and semi-bandit feedback, and propose two algorithms MixCombKL and MixCombUCB respectively for these two cases. We provide theoretical guarantees showing that both algorithms are Pareto optimal, achieving finite-time guarantees on both regret and estimation error of arm gaps. Our results further reveal that richer feedback significantly tightens the attainable Pareto frontier, with the primary gains arising from improved estimation accuracy under our proposed methods. Taken together, these findings establish a principled framework for adaptive combinatorial experimentation in multi-objective decision-making.

cs.LG↗

arXiv2026

Propagating Similarity, Mitigating Uncertainty: Similarity Propagation-enhanced Uncertainty for Multimodal Recommendation

Multimodal Recommendation (MMR) systems are crucial for modern platforms but are often hampered by inherent noise and uncertainty in modal features, such as blurry images, diverse visual appearances, or ambiguous text. Existing methods often overlook this modality-specific uncertainty, leading to ineffective feature fusion. Furthermore, they fail to leverage rich similarity patterns among users and items to refine representations and their corresponding uncertainty estimates. To address these challenges, we propose a novel framework, Similarity Propagation-enhanced Uncertainty for Multimodal Recommendation (SPUMR). SPUMR explicitly models and mitigates uncertainty by first constructing the Modality Similarity Graph and the Collaborative Similarity Graph to refine representations from both content and behavioral perspectives. The Uncertainty-aware Preference Aggregation module then adaptively fuses the refined multimodal features, assigning greater weight to more reliable modalities. Extensive experiments on three benchmark datasets demonstrate that SPUMR achieves significant improvements over existing leading methods.

cs.IR↗

arXiv2026

Match Made with Matrix Completion: Efficient Learning under Matching Interference

Matching markets face increasing needs to learn the matching qualities between demand and supply for effective design of matching policies. In practice, the matching rewards are high-dimensional due to the growing diversity of participants. We leverage a natural low-rank matrix structure of the matching rewards in these two-sided markets, and propose to utilize matrix completion to accelerate reward learning with limited offline data. A unique property for matrix completion in this setting is that the entries of the reward matrix are observed with matching interference -- i.e., the entries are not observed independently but dependently due to matching or budget constraints. Such matching dependence renders unique technical challenges, such as sub-optimality or inapplicability of the existing analytical tools in the matrix completion literature, since they typically rely on sample independence. In this paper, we first show that standard nuclear norm regularization remains theoretically effective under matching interference. We provide a near-optimal Frobenius norm guarantee in this setting, coupled with a new analytical technique. Next, to guide certain matching decisions, we develop a novel ``double-enhanced'' estimator, based off the nuclear norm estimator, with a near-optimal entry-wise guarantee. Our double-enhancement procedure can apply to broader sampling schemes even with dependence, which may be of independent interest. Additionally, we extend our approach to online learning settings with matching constraints such as optimal matching and stable matching, and present improved regret bounds in matrix dimensions. Finally, we demonstrate the practical value of our methods using both synthetic data and real data of labor markets.

stat.ML↗

arXiv2025

Statistical Inference for Matching Decisions via Matrix Completion under Dependent Missingness

This paper studies decision-making and statistical inference for two-sided matching markets via matrix completion. In contrast to the independent sampling assumed in classical matrix completion literature, the observed entries, which arise from past matching data, are constrained by matching capacity. This matching-induced dependence poses new challenges for both estimation and inference in the matrix completion framework. We propose a non-convex algorithm based on Grassmannian gradient descent and establish near-optimal entrywise convergence rates for three canonical mechanisms, i.e., one-to-one matching, one-to-many matching with one-sided random arrival, and two-sided random arrival. To facilitate valid uncertainty quantification and hypothesis testing on matching decisions, we further develop a general debiasing and projection framework for arbitrary linear forms of the reward matrix, deriving asymptotic normality with finite-sample guarantees under matching-induced dependent sampling. Our empirical experiments demonstrate that the proposed approach provides accurate estimation, valid confidence intervals, and efficient evaluation of matching policies.

stat.ME↗

arXiv2025

IPBench: Benchmarking the Knowledge of Large Language Models in Intellectual Property

Intellectual Property (IP) is a highly specialized domain that integrates technical and legal knowledge, making it inherently complex and knowledge-intensive. Recent advancements in LLMs have demonstrated their potential to handle IP-related tasks, enabling more efficient analysis, understanding, and generation of IP-related content. However, existing datasets and benchmarks focus narrowly on patents or cover limited aspects of the IP field, lacking alignment with real-world scenarios. To bridge this gap, we introduce IPBench, the first comprehensive IP task taxonomy and a large-scale bilingual benchmark encompassing 8 IP mechanisms and 20 distinct tasks, designed to evaluate LLMs in real-world IP scenarios. We benchmark 17 main LLMs, ranging from general purpose to domain-specific, including chat-oriented and reasoning-focused models, under zero-shot, few-shot, and chain-of-thought settings. Our results show that even the top-performing model, DeepSeek-V3, achieves only 75.8% accuracy, indicating significant room for improvement. Notably, open-source IP and law-oriented models lag behind closed-source general-purpose models. To foster future research, we publicly release IPBench, and will expand it with additional tasks to better reflect real-world complexities and support model advancements in the IP domain. We provide the data and code in the supplementary URLs.

cs.CL↗

arXiv2024

IPEval: A Bilingual Intellectual Property Agency Consultation Evaluation Benchmark for Large Language Models

The rapid development of Large Language Models (LLMs) in vertical domains, including intellectual property (IP), lacks a specific evaluation benchmark for assessing their understanding, application, and reasoning abilities. To fill this gap, we introduce IPEval, the first evaluation benchmark tailored for IP agency and consulting tasks. IPEval comprises 2657 multiple-choice questions across four major dimensions: creation, application, protection, and management of IP. These questions span patent rights (inventions, utility models, designs), trademarks, copyrights, trade secrets, and other related laws. Evaluation methods include zero-shot, 5-few-shot, and Chain of Thought (CoT) for seven LLM types, predominantly in English or Chinese. Results show superior English performance by models like GPT series and Qwen series, while Chinese-centric LLMs excel in Chinese tests, albeit specialized IP LLMs lag behind general-purpose ones. Regional and temporal aspects of IP underscore the need for LLMs to grasp legal nuances and evolving laws. IPEval aims to accurately gauge LLM capabilities in IP and spur development of specialized models. Website: \url{https://ipeval.github.io/}

cs.CL↗

arXiv2024

Stochastic Bandits with ReLU Neural Networks

We study the stochastic bandit problem with ReLU neural network structure. We show that a $\tilde{O}(\sqrt{T})$ regret guarantee is achievable by considering bandits with one-layer ReLU neural networks; to the best of our knowledge, our work is the first to achieve such a guarantee. In this specific setting, we propose an OFU-ReLU algorithm that can achieve this upper bound. The algorithm first explores randomly until it reaches a linear regime, and then implements a UCB-type linear bandit algorithm to balance exploration and exploitation. Our key insight is that we can exploit the piecewise linear structure of ReLU activations and convert the problem into a linear bandit in a transformed feature space, once we learn the parameters of ReLU relatively accurately during the exploration stage. To remove dependence on model parameters, we design an OFU-ReLU+ algorithm based on a batching strategy, which can provide the same theoretical guarantee.

cs.LG↗

arXiv2023

Joint Explicit and Implicit Cross-Modal Interaction Network for Anterior Chamber Inflammation Diagnosis

Uveitis demands the precise diagnosis of anterior chamber inflammation (ACI) for optimal treatment. However, current diagnostic methods only rely on a limited single-modal disease perspective, which leads to poor performance. In this paper, we investigate a promising yet challenging way to fuse multimodal data for ACI diagnosis. Notably, existing fusion paradigms focus on empowering implicit modality interactions (i.e., self-attention and its variants), but neglect to inject explicit modality interactions, especially from clinical knowledge and imaging property. To this end, we propose a jointly Explicit and implicit Cross-Modal Interaction Network (EiCI-Net) for Anterior Chamber Inflammation Diagnosis that uses anterior segment optical coherence tomography (AS-OCT) images, slit-lamp images, and clinical data jointly. Specifically, we first develop CNN-Based Encoders and Tabular Processing Module (TPM) to extract efficient feature representations in different modalities. Then, we devise an Explicit Cross-Modal Interaction Module (ECIM) to generate attention maps as a kind of explicit clinical knowledge based on the tabular feature maps, then integrated them into the slit-lamp feature maps, allowing the CNN-Based Encoder to focus on more effective informativeness of the slit-lamp images. After that, the Implicit Cross-Modal Interaction Module (ICIM), a transformer-based network, further implicitly enhances modality interactions. Finally, we construct a considerable real-world dataset from our collaborative hospital and conduct sufficient experiments to demonstrate the superior performance of our proposed EiCI-Net compared with the state-of-the-art classification methods in various metrics.

cs.CV↗

arXiv2023

Optimal Multitask Linear Regression and Contextual Bandits under Sparse Heterogeneity

Large and complex datasets are often collected from several, possibly heterogeneous sources. Multitask learning methods improve efficiency by leveraging commonalities across datasets while accounting for possible differences among them. Here, we study multitask linear regression and contextual bandits under sparse heterogeneity, where the source/task-associated parameters are equal to a global parameter plus a sparse task-specific term. We propose a novel two-stage estimator called MOLAR that leverages this structure by first constructing a covariate-wise weighted median of the task-wise linear regression estimates and then shrinking the task-wise estimates towards the weighted median. Compared to task-wise least squares estimates, MOLAR improves the dependence of the estimation error on the data dimension. Extensions of MOLAR to generalized linear models and constructing confidence intervals are discussed in the paper. We then apply MOLAR to develop methods for sparsely heterogeneous multitask contextual bandits, obtaining improved regret guarantees over single-task bandit methods. We further show that our methods are minimax optimal by providing a number of lower bounds. Finally, we support the efficiency of our methods by performing experiments on both synthetic data and the PISA dataset on student educational outcomes from heterogeneous countries.

stat.ML↗

arXiv2023

Uniformly Conservative Exploration in Reinforcement Learning

A key challenge to deploying reinforcement learning in practice is avoiding excessive (harmful) exploration in individual episodes. We propose a natural constraint on exploration -- \textit{uniformly} outperforming a conservative policy (adaptively estimated from all data observed thus far), up to a per-episode exploration budget. We design a novel algorithm that uses a UCB reinforcement learning policy for exploration, but overrides it as needed to satisfy our exploration constraint with high probability. Importantly, to ensure unbiased exploration across the state space, our algorithm adaptively determines when to explore. We prove that our approach remains conservative while minimizing regret in the tabular setting. We experimentally validate our results on a sepsis treatment task and an HIV treatment task, demonstrating that our algorithm can learn while ensuring good performance compared to the baseline policy for every patient; the latter task also demonstrates that our approach extends to continuous state spaces via deep reinforcement learning.

cs.LG↗

arXiv2022

Two-Stage Maximum Score Estimator

This paper considers the asymptotic theory of a semiparametric M-estimator that is generally applicable to models that satisfy a monotonicity condition in one or several parametric indexes. We call the estimator two-stage maximum score (TSMS) estimator since our estimator involves a first-stage nonparametric regression when applied to the binary choice model of Manski (1975, 1985). We characterize the asymptotic distribution of the TSMS estimator, which features phase transitions depending on the dimension and thus the convergence rate of the first-stage estimation. Effectively, the first-stage nonparametric estimator serves as an imperfect smoothing function on a non-smooth criterion function, leading to the pivotality of the first-stage estimation error with respect to the second-stage convergence rate and asymptotic distribution

econ.EM↗

arXiv2022

Robust Generalization of Quadratic Neural Networks via Function Identification

A key challenge facing deep learning is that neural networks are often not robust to shifts in the underlying data distribution. We study this problem from the perspective of the statistical concept of parameter identification. Generalization bounds from learning theory often assume that the test distribution is close to the training distribution. In contrast, if we can identify the "true" parameters, then the model generalizes to arbitrary distribution shifts. However, neural networks typically have internal symmetries that make parameter identification impossible. We show that we can identify the function represented by a quadratic network even though we cannot identify its parameters; we extend this result to neural networks with ReLU activations. Thus, we can obtain robust generalization bounds for neural networks. We leverage this result to obtain new bounds for contextual bandits and transfer learning with quadratic neural networks. Overall, our results suggest that we can improve robustness of neural networks by designing models that can represent the true data generating process.

cs.LG↗

arXiv2021

Multitask Learning and Bandits via Robust Statistics

Decision-makers often simultaneously face many related but heterogeneous learning problems. For instance, a large retailer may wish to learn product demand at different stores to solve pricing or inventory problems, making it desirable to learn jointly for stores serving similar customers; alternatively, a hospital network may wish to learn patient risk at different providers to allocate personalized interventions, making it desirable to learn jointly for hospitals serving similar patient populations. Motivated by real datasets, we study a natural setting where the unknown parameter in each learning instance can be decomposed into a shared global parameter plus a sparse instance-specific term. We propose a novel two-stage multitask learning estimator that exploits this structure in a sample-efficient way, using a unique combination of robust statistics (to learn across similar instances) and LASSO regression (to debias the results). Our estimator yields improved sample complexity bounds in the feature dimension $d$ relative to commonly-employed estimators; this improvement is exponential for "data-poor" instances, which benefit the most from multitask learning. We illustrate the utility of these results for online learning by embedding our multitask estimator within simultaneous contextual bandit algorithms. We specify a dynamic calibration of our estimator to appropriately balance the bias-variance tradeoff over time, improving the resulting regret bounds in the context dimension $d$. Finally, we illustrate the value of our approach on synthetic and real datasets.

stat.ML↗

arXiv2021

Group-Sparse Matrix Factorization for Transfer Learning of Word Embeddings

Unstructured text provides decision-makers with a rich data source in many domains, ranging from product reviews in retail to nursing notes in healthcare. To leverage this information, words are typically translated into word embeddings -- vectors that encode the semantic relationships between words -- through unsupervised learning algorithms such as matrix factorization. However, learning word embeddings from new domains with limited training data can be challenging, because the meaning/usage may be different in the new domain, e.g., the word ``positive'' typically has positive sentiment, but often has negative sentiment in medical notes since it may imply that a patient tested positive for a disease. In practice, we expect that only a small number of domain-specific words may have new meanings. We propose an intuitive two-stage estimator that exploits this structure via a group-sparse penalty to efficiently transfer learn domain-specific word embeddings by combining large-scale text corpora (such as Wikipedia) with limited domain-specific text data. We bound the generalization error of our transfer learning estimator, proving that it can achieve high accuracy with substantially less domain-specific data when only a small number of embeddings are altered between domains. Furthermore, we prove that all local minima identified by our nonconvex objective function are statistically indistinguishable from the global minimum under standard regularization conditions, implying that our estimator can be computed efficiently. Our results provide the first bounds on group-sparse matrix factorization, which may be of independent interest. We empirically evaluate our approach compared to state-of-the-art fine-tuning heuristics from natural language processing.

stat.ML↗