Rui Miao

Yu Li, Rui Miao, Zhengling Qi et al.

The dominant paradigm for improving mathematical reasoning in language models relies on Reinforcement Learning with verifiable rewards. Yet existing methods treat each problem instance in isolation without leveraging the reusable strategies that emerge and accumulate during training. To this end, we introduce ARISE (Agent Reasoning via Intrinsic Skill Evolution), a hierarchical reinforcement learning framework, in which a shared policy operates both to manage skills at high-level and to generate responses at low-level (denoted as a Skills Manager and a Worker, respectively). The Manager maintains a tiered skill library through a dedicated skill generation rollout that performs structured summarization of successful solution traces (after execution), while employing a policy-driven selection mechanism to retrieve relevant skills to condition future rollouts (before execution). A hierarchical reward design guides the co-evolution of reasoning ability and library quality. Experiments on two base models and seven benchmarks spanning both competition mathematics and Omni-MATH show that ARISE consistently outperforms GRPO-family algorithms and memory-augmented baselines, with particularly notable gains on out-of-distribution tasks. Ablation studies confirm that each component contributes to the observed improvements and that library quality and reasoning performance improve in tandem throughout training. Code is available at \href{https://github.com/Skylanding/ARISE}{https://github.com/Skylanding/ARISE}.

Xu Shen, Zhen Tan, Song Wang et al.

Chain-of-thought (CoT) reasoning improves the problem-solving ability of large language models (LLMs), but generated reasoning traces may not faithfully reflect the model's actual decision process. Existing CoT unfaithfulness detectors mainly rely on external signals from generated rationales, such as textual plausibility or answer consistency, while overlooking evidence from the model's internal computation. Although recent circuit tracing methods provide a way to obtain model-internal evidence by tracing how information flows through model components during reasoning, constructing full reasoning circuits for long CoTs is costly and difficult to scale. To address these challenges, we propose Circuit-guided Internal-External Discrepancy Scorer (CIE-Scorer), a framework for instance-level CoT unfaithfulness detection. The key idea is that faithful reasoning traces should align with the model's computational process, whereas unfaithful traces may diverge from it. CIE-Scorer efficiently traces compact sentence-level circuits from informative reasoning tokens, constructs internal and external reasoning graphs, and measures their discrepancy using Fused Gromov--Wasserstein distance. Experiments on four datasets from FaithCoT-Bench show that CIE-Scorer achieves state-of-the-art performance while reducing the cost of circuit construction, demonstrating the effectiveness of combining mechanistic interpretability signals with external reasoning traces for CoT unfaithfulness detection.

Rui Miao, Zhengling Qi, Xiaoke Zhang

We study the problem of off-policy evaluation (OPE) for episodic Partially Observable Markov Decision Processes (POMDPs) with continuous states. Motivated by the recently proposed proximal causal inference framework, we develop a non-parametric identification result for estimating the policy value via a sequence of so-called V-bridge functions with the help of time-dependent proxy variables. We then develop a fitted-Q-evaluation-type algorithm to estimate V-bridge functions recursively, where a non-parametric instrumental variable (NPIV) problem is solved at each step. By analyzing this challenging sequential NPIV problem, we establish the finite-sample error bounds for estimating the V-bridge functions and accordingly that for evaluating the policy value, in terms of the sample size, length of horizon and so-called (local) measure of ill-posedness at each step. To the best of our knowledge, this is the first finite-sample error bound for OPE in POMDPs under non-parametric models.

Rui Miao, Zhengling Qi, Cong Shi et al.

Pricing based on individual customer characteristics is widely used to maximize sellers' revenues. This work studies offline personalized pricing under endogeneity using an instrumental variable approach. Standard instrumental variable methods in causal inference/econometrics either focus on a discrete treatment space or require the exclusion restriction of instruments from having a direct effect on the outcome, which limits their applicability in personalized pricing. In this paper, we propose a new policy learning method for Personalized pRicing using Invalid iNsTrumental variables (PRINT) for continuous treatment that allow direct effects on the outcome. Specifically, relying on the structural models of revenue and price, we establish the identifiability condition of an optimal pricing strategy under endogeneity with the help of invalid instrumental variables. Based on this new identification, which leads to solving conditional moment restrictions with generalized residual functions, we construct an adversarial min-max estimator and learn an optimal pricing strategy. Furthermore, we establish an asymptotic regret bound to find an optimal pricing strategy. Finally, we demonstrate the effectiveness of the proposed method via extensive simulation studies as well as a real data application from an US online auto loan company.

Yu Li, Rui Miao, Tian Lan et al.

Reinforcement learning with verifiable rewards has become the standard recipe for improving LLM reasoning, but the dominant algorithm GRPO assigns a single trajectory-level advantage to every token, diluting the signal at pivotal reasoning steps and injecting noise at uninformative ones. Critic-free alternatives derived from on-policy distillation supply per-token signals through oracle-conditioned likelihood ratios, yet apply each signal in isolation from the trajectory-level evidence accumulated up to that position. We propose Oracle-Prompted Policy Optimization (OPPO), which rests on a single observation: the oracle signal used by prior distillation-style methods for local discrimination is also the natural Bayesian update of the model's belief about eventual success. Accumulating the signal along a trajectory yields, in closed form and at the cost of one extra forward pass, a running estimate of the success probability at every position, together with a token-level advantage that requires no learned value network and no additional rollouts. A first-order analysis factorizes the advantage into the per-token discrimination signal used by distillation methods modulated by a state weight that concentrates credit on genuinely pivotal tokens, with a directional variance-reduction guarantee. The framework admits two estimators differing only in which model scores the evidence: a \textit{self-oracle} that reuses the student and recovers the on-policy distillation reward as a strict special case, and a \textit{teacher-oracle} that delegates scoring to a stronger frozen model. On two base LLMs across seven mathematics, science, and code reasoning benchmarks, OPPO improves over GRPO, DAPO, and SDPO by up to $+6.0$ points on AMC'23 and $+5.2$ points on AIME'24, with gains that widen monotonically with response length.

Bing Wang, Rui Miao, Ximing Li et al.

The rapid spread of misinformation on social media platforms has become a formidable challenge. To mitigate its proliferation, Misinformation Detection (MD) has emerged as a critical research topic. Traditional MD approaches based on small models typically perform binary classification through a black-box process. Recently, the rise of Large Language Models (LLMs) has enabled explainable MD, where models generate rationales that explain their decisions, thereby enhancing transparency. Existing explainable MD methods primarily focus on crafting sophisticated prompts to elicit rationales from off-the-shelf LLMs. In this work, we propose a pipeline to fine-tune a dedicated LLM specifically for explainable MD. Our pipeline begins by collecting large-scale fact-checked articles, and then uses multiple strong LLMs to produce veracity predictions and rationales. To ensure high-quality training data, we leverage a filtering strategy that selects only the correct instances for fine-tuning. While this pipeline is intuitive and prevalent, our experiments reveal that naive filtering based solely on label correctness is insufficient in practice and suffers from two critical limitations: (1) Coarse-grained labels cause insufficient rationales: Rationales filtered solely based on binary labels are insufficient to adequately support their decisions; (2) Over-verification behavior causes unnecessary rationales: Stronger LLMs tend to exhibit over-verification behavior, producing excessively verbose and unnecessary rationales. To address these issues, we introduce LONSREX, a novel data synthesis pipeline to Locate Necessary and Sufficient Rationales for Explainable MD. Specifically, we propose a metric that quantifies the contribution of each verification step to the final prediction, thereby evaluating its necessity and sufficiency. Experimental results demonstrate the effectiveness of LONSREX.

Gefei Lin, Rui Miao, Jennifer Sacheck et al.

Physical activity (PA) plays an important role in maintaining and improving health. Daily steps have been a key PA measure that is easily accessible with common wearable devices. However, methods are lacking to recommend a personalized optimal distribution of daily steps over a period of time for the best of certain health biomarkers. In this paper, we fill this void based on the data from the All of Us Research Program which includes months of step counts as well as repeated measurements of key health biomarkers. We develop a new offline reinforcement learning (RL) algorithm to learn personalized and optimal PA distributions associated with cardiometabolic risk, where the action is a function representing the daily step distribution over a period of time. Simulation studies demonstrate the advantage of the proposed approach over existing continuous-action RL methods. The learned optimal policy from the All of Us data generally suggests people take more daily steps and also follow a more consistent pattern of PA over time while offering tailored recommendations for subgroups in blood glucose level, body mass index, blood pressure, age, and sex.

Bing Wang, Shaotian Yan, Chen Shen et al.

Large language models (LLMs) have achieved remarkable success in complex reasoning tasks via long chain-of-thought (CoT), yet their immense computational overhead hinders real-world deployment. LLM reasoning distillation addresses this by transferring reasoning capabilities from formidable teacher models to compact student models. However, existing distillation paradigms face a fundamental dilemma. Typical off-policy distillation strictly utilizes teacher-generated golden trajectories, suffering from an exposure bias due to the mismatch between training distributions and student-generated inference contexts, which leads to error cascades in long CoT reasoning. To address this, on-policy distillation allows students to explore their own trajectories, but we demonstrate that it inherently introduces a reciprocal reversed exposure bias: the teacher model also struggles to provide positive guidance when conditioned on student-generated sub-optimal contexts. To resolve this dual exposure biases problem, we propose Monitoring Trajectories and Backtracking when it strays (MOTAB), a new LLM reasoning distillation pipeline. Specifically, MOTAB dynamically monitors the student's on-policy generation against an adaptive safety boundary. When the generation strays and exceeds this threshold, MOTAB backtracks to the last safe state and leverages teacher intervention to correct the course. This approach inherently tolerates minor student errors to mitigate exposure bias, while preventing sub-optimal contexts to circumvent reversed exposure bias. Extensive experiments on the LIMO-v2 and AceReason datasets demonstrate that MOTAB effectively alleviates the dual exposure biases, yielding a roughly 3% average performance improvement in reasoning tasks.

Junjun Pan, Yixin Liu, Rui Miao et al.

Large language model (LLM)-based multi-agent systems (MAS) have shown strong capabilities in solving complex tasks. As MAS become increasingly autonomous in various safety-critical tasks, detecting malicious agents has become a critical security concern. Although existing graph anomaly detection (GAD)-based defenses can identify anomalous agents, they mainly rely on coarse sentence-level information and overlook fine-grained lexical cues, leading to suboptimal performance. Moreover, the lack of interpretability in these methods limits their reliability and real-world applicability. To address these limitations, we propose XG-Guard, an explainable and fine-grained safeguarding framework for detecting malicious agents in MAS. To incorporate both coarse and fine-grained textual information for anomalous agent identification, we utilize a bi-level agent encoder to jointly model the sentence- and token-level representations of each agent. A theme-based anomaly detector further captures the evolving discussion focus in MAS dialogues, while a bi-level score fusion mechanism quantifies token-level contributions for explanation. Extensive experiments across diverse MAS topologies and attack scenarios demonstrate robust detection performance and strong interpretability of XG-Guard.

Kaiyuan Liu, Shaotian Yan, Rui Miao et al.

Reasoning distillation has attracted increasing attention. It typically leverages a large teacher model to generate reasoning paths, which are then used to fine-tune a student model so that it mimics the teacher's behavior in training contexts. However, previous approaches have lacked a detailed analysis of the origins of the distilled model's capabilities. It remains unclear whether the student can maintain consistent behaviors with the teacher in novel test-time contexts, or whether it regresses to its original output patterns, raising concerns about the generalization of distillation models. To analyse this question, we introduce a cross-model Reasoning Distillation Provenance Tracing framework. For each action (e.g., a sentence) produced by the distilled model, we obtain the predictive probabilities assigned by the teacher, the original student, and the distilled model under the same context. By comparing these probabilities, we classify each action into different categories. By systematically disentangling the provenance of each action, we experimentally demonstrate that, in test-time contexts, the distilled model can indeed generate teacher-originated actions, which correlate with and plausibly explain observed performance on distilled model. Building on this analysis, we further propose a teacher-guided data selection method. Unlike prior approach that rely on heuristics, our method directly compares teacher-student divergences on the training data, providing a principled selection criterion. We validate the effectiveness of our approach across multiple representative teacher models and diverse student models. The results highlight the utility of our provenance-tracing framework and underscore its promise for reasoning distillation. We hope to share Reasoning Distillation Provenance Tracing and our insights into reasoning distillation with the community.

Rui Miao, Yixin Liu, Yili Wang et al.

The security of LLM-based multi-agent systems (MAS) is critically threatened by propagation vulnerability, where malicious agents can distort collective decision-making through inter-agent message interactions. While existing supervised defense methods demonstrate promising performance, they may be impractical in real-world scenarios due to their heavy reliance on labeled malicious agents to train a supervised malicious detection model. To enable practical and generalizable MAS defenses, in this paper, we propose BlindGuard, an unsupervised defense method that learns without requiring any attack-specific labels or prior knowledge of malicious behaviors. To this end, we establish a hierarchical agent encoder to capture individual, neighborhood, and global interaction patterns of each agent, providing a comprehensive understanding for malicious agent detection. Meanwhile, we design a corruption-guided detector that consists of directional noise injection and contrastive learning, allowing effective detection model training solely on normal agent behaviors. Extensive experiments show that BlindGuard effectively detects diverse attack types (i.e., prompt injection, memory poisoning, and tool attack) across MAS with various communication patterns while maintaining superior generalizability compared to supervised baselines. The code is available at: https://github.com/MR9812/BlindGuard.

Yuanpeng Li, Gefei Lin, Annie Qu et al.

Soft Actor-Critic (SAC) and its variants dominate Multi-Task Reinforcement Learning (MTRL) due to their off-policy sample efficiency, while on-policy methods such as Proximal Policy Optimization (PPO) remain underexplored. We diagnose that PPO in MTRL suffers from a previously overlooked issue: critic-side gradient ill-conditioning, which may cause tail tasks to stall while easy tasks dominate the value function's updates. To address this, we propose TOPPO (Tail-Optimized PPO), a reformulation of PPO via Critic Balancing -- a set of modules that improve gradient conditioning and balance learning dynamics across tasks. Unlike prior approaches that rely on modular architectures or large models, TOPPO targets the optimization bottleneck within PPO itself. Empirically, TOPPO achieves stronger mean and tail-task performance than published SAC-family and ARS-family baselines while using substantially fewer parameters and environment steps on Meta-World+ benchmark. Notably, TOPPO matches or surpasses strong SAC baselines early in training and maintains superior performance at full budget. Ablations confirm the effectiveness of each module in TOPPO and provide insights into their interactions. Our results demonstrate that, with proper optimization, on-policy methods can rival or exceed off-policy approaches in MTRL, challenging the prevailing reliance on SAC and highlighting critic-side gradient conditioning as the central bottleneck.

Bing Wang, Rui Miao, Chen Shen et al.

Large reasoning models have recently demonstrated strong performance on complex tasks that require long chain-of-thought reasoning, through supervised fine-tuning on large-scale and high-quality datasets. To construct such datasets, existing pipelines generate long reasoning data from more capable Large Language Models (LLMs) and apply manually heuristic or naturalness-based selection methods to filter high-quality samples. Despite the proven effectiveness of naturalness-based data selection, which ranks data by the average log probability assigned by LLMs, our analysis shows that, when applied to LLM reasoning datasets, it systematically prefers samples with longer reasoning steps (i.e., more tokens per step) rather than higher-quality ones, a phenomenon we term step length confounding. Through quantitative analysis, we attribute this phenomenon to low-probability first tokens in reasoning steps; longer steps dilute their influence, thereby inflating the average log probabilities. To address this issue, we propose two variant methods: ASLEC-DROP, which drops first-token probabilities when computing average log probability, and ASLEC-CASL, which applies a causal debiasing regression to remove the first tokens' confounding effect. Experiments across four LLMs and five evaluation benchmarks demonstrate the effectiveness of our approach in mitigating the step length confounding problem.

Yili Wang, Yixin Liu, Xu Shen et al.

To build safe and reliable graph machine learning systems, unsupervised graph-level anomaly detection (GLAD) and unsupervised graph-level out-of-distribution (OOD) detection (GLOD) have received significant attention in recent years. Though those two lines of research indeed share the same objective, they have been studied independently in the community due to distinct evaluation setups, creating a gap that hinders the application and evaluation of methods from one to the other. To bridge the gap, in this work, we present a \underline{\textbf{U}}nified \underline{\textbf{B}}enchmark for unsupervised \underline{\textbf{G}}raph-level \underline{\textbf{O}}OD and anoma\underline{\textbf{L}}y \underline{\textbf{D}}etection (\ourmethod), a comprehensive evaluation framework that unifies GLAD and GLOD under the concept of generalized graph-level OOD detection. Our benchmark encompasses 35 datasets spanning four practical anomaly and OOD detection scenarios, facilitating the comparison of 18 representative GLAD/GLOD methods. We conduct multi-dimensional analyses to explore the effectiveness, OOD sensitivity spectrum, robustness, and efficiency of existing methods, shedding light on their strengths and limitations. Furthermore, we provide an open-source codebase (https://github.com/UB-GOLD/UB-GOLD) of \ourmethod to foster reproducible research and outline potential directions for future investigations based on our insights.

Rui Miao, Kaixiong Zhou, Yili Wang et al.

Graph neural networks (GNNs) have exhibited prominent performance in learning graph-structured data. Considering node classification task, based on the i.i.d assumption among node labels, the traditional supervised learning simply sums up cross-entropy losses of the independent training nodes and applies the average loss to optimize GNNs' weights. But different from other data formats, the nodes are naturally connected. It is found that the independent distribution modeling of node labels restricts GNNs' capability to generalize over the entire graph and defend adversarial attacks. In this work, we propose a new framework, termed joint-cluster supervised learning, to model the joint distribution of each node with its corresponding cluster. We learn the joint distribution of node and cluster labels conditioned on their representations, and train GNNs with the obtained joint loss. In this way, the data-label reference signals extracted from the local cluster explicitly strengthen the discrimination ability on the target node. The extensive experiments demonstrate that our joint-cluster supervised learning can effectively bolster GNNs' node classification accuracy. Furthermore, being benefited from the reference signals which may be free from spiteful interference, our learning paradigm significantly protects the node classification from being affected by the adversarial attack.

Xu Shen, Yixin Liu, Yiwei Dai et al.

The communication topology in large language model-based multi-agent systems fundamentally governs inter-agent collaboration patterns, critically shaping both the efficiency and effectiveness of collective decision-making. While recent studies for communication topology automated design tend to construct sparse structures for efficiency, they often overlook why and when sparse and dense topologies help or hinder collaboration. In this paper, we present a causal framework to analyze how agent outputs, whether correct or erroneous, propagate under topologies with varying sparsity. Our empirical studies reveal that moderately sparse topologies, which effectively suppress error propagation while preserving beneficial information diffusion, typically achieve optimal task performance. Guided by this insight, we propose a novel topology design approach, EIB-leanrner, that balances error suppression and beneficial information propagation by fusing connectivity patterns from both dense and sparse graphs. Extensive experiments show the superior effectiveness, communication cost, and robustness of EIB-leanrner.

Xin He, Yili Wang, Wenqi Fan et al.

Graph Neural Networks (GNNs) have shown great success in various graph-based learning tasks. However, it often faces the issue of over-smoothing as the model depth increases, which causes all node representations to converge to a single value and become indistinguishable. This issue stems from the inherent limitations of GNNs, which struggle to distinguish the importance of information from different neighborhoods. In this paper, we introduce MbaGCN, a novel graph convolutional architecture that draws inspiration from the Mamba paradigm-originally designed for sequence modeling. MbaGCN presents a new backbone for GNNs, consisting of three key components: the Message Aggregation Layer, the Selective State Space Transition Layer, and the Node State Prediction Layer. These components work in tandem to adaptively aggregate neighborhood information, providing greater flexibility and scalability for deep GNN models. While MbaGCN may not consistently outperform all existing methods on each dataset, it provides a foundational framework that demonstrates the effective integration of the Mamba paradigm into graph representation learning. Through extensive experiments on benchmark datasets, we demonstrate that MbaGCN paves the way for future advancements in graph neural network research.

Xin He, Wenqi Fan, Yili Wang et al.

Graph Neural Networks (GNNs) demonstrate significant potential in various applications but remain highly vulnerable to adversarial attacks, which can greatly degrade their performance. Existing graph purification methods attempt to address this issue by filtering attacked graphs; however, they struggle to effectively defend against multiple types of adversarial attacks simultaneously due to their limited flexibility, and they lack comprehensive modeling of graph data due to their heavy reliance on heuristic prior knowledge. To overcome these challenges, we propose a more versatile approach for defending against adversarial attacks on graphs. In this work, we introduce the Graph Defense Diffusion Model (GDDM), a flexible purification method that leverages the denoising and modeling capabilities of diffusion models. The iterative nature of diffusion models aligns well with the stepwise process of adversarial attacks, making them particularly suitable for defense. By iteratively adding and removing noise, GDDM effectively purifies attacked graphs, restoring their original structure and features. Our GDDM consists of two key components: (1) Graph Structure-Driven Refiner, which preserves the basic fidelity of the graph during the denoising process, and ensures that the generated graph remains consistent with the original scope; and (2) Node Feature-Constrained Regularizer, which removes residual impurities from the denoised graph, further enhances the purification effect. Additionally, we design tailored denoising strategies to handle different types of adversarial attacks, improving the model's adaptability to various attack scenarios. Extensive experiments conducted on three real-world datasets demonstrate that GDDM outperforms state-of-the-art methods in defending against a wide range of adversarial attacks, showcasing its robustness and effectiveness.

Rui Miao, Babak Shahbaba, Annie Qu

Offline reinforcement learning (RL) aims to find optimal policies in dynamic environments in order to maximize the expected total rewards by leveraging pre-collected data. Learning from heterogeneous data is one of the fundamental challenges in offline RL. Traditional methods focus on learning an optimal policy for all individuals with pre-collected data from a single episode or homogeneous batch episodes, and thus, may result in a suboptimal policy for a heterogeneous population. In this paper, we propose an individualized offline policy optimization framework for heterogeneous time-stationary Markov decision processes (MDPs). The proposed heterogeneous model with individual latent variables enables us to efficiently estimate the individual Q-functions, and our Penalized Pessimistic Personalized Policy Learning (P4L) algorithm guarantees a fast rate on the average regret under a weak partial coverage assumption on behavior policies. In addition, our simulation studies and a real data application demonstrate the superior numerical performance of the proposed method compared with existing methods.

Xu Shen, Yixin Liu, Yili Wang et al.

Out-of-distribution (OOD) generalization has emerged as a critical challenge in graph learning, as real-world graph data often exhibit diverse and shifting environments that traditional models fail to generalize across. A promising solution to address this issue is graph invariant learning (GIL), which aims to learn invariant representations by disentangling label-correlated invariant subgraphs from environment-specific subgraphs. However, existing GIL methods face two major challenges: (1) the difficulty of capturing and modeling diverse environments in graph data, and (2) the semantic cliff, where invariant subgraphs from different classes are difficult to distinguish, leading to poor class separability and increased misclassifications. To tackle these challenges, we propose a novel method termed Multi-Prototype Hyperspherical Invariant Learning (MPHIL), which introduces two key innovations: (1) hyperspherical invariant representation extraction, enabling robust and highly discriminative hyperspherical invariant feature extraction, and (2) multi-prototype hyperspherical classification, which employs class prototypes as intermediate variables to eliminate the need for explicit environment modeling in GIL and mitigate the semantic cliff issue. Derived from the theoretical framework of GIL, we introduce two novel objective functions: the invariant prototype matching loss to ensure samples are matched to the correct class prototypes, and the prototype separation loss to increase the distinction between prototypes of different classes in the hyperspherical space. Extensive experiments on 11 OOD generalization benchmark datasets demonstrate that MPHIL achieves state-of-the-art performance, significantly outperforming existing methods across graph data from various domains and with different distribution shifts.

Min Si, Pavan Balaji, Yongzhou Chen et al.

The increasing scale of large language models (LLMs) necessitates highly efficient collective communication frameworks, particularly as training workloads extend to hundreds of thousands of GPUs. Traditional communication methods face significant throughput and latency limitations at this scale, hindering both the development and deployment of state-of-the-art models. This paper presents the NCCLX collective communication framework, developed at Meta, engineered to optimize performance across the full LLM lifecycle, from the synchronous demands of large-scale training to the low-latency requirements of inference. The framework is designed to support complex workloads on clusters exceeding 100,000 GPUs, ensuring reliable, high-throughput, and low-latency data exchange. Empirical evaluation on the Llama4 model demonstrates substantial improvements in communication efficiency. This research contributes a robust solution for enabling the next generation of LLMs to operate at unprecedented scales.

Xin Dong, Rui Miao, Suyan Zhang et al.

Repositioning drug-disease relationships has always been a hot field of research. However, actual cases of biologically validated drug relocation remain very limited, and existing models have not yet fully utilized the structural information of the drug. Furthermore, most repositioning models are only used to complete the relationship matrix, and their practicality is poor when dealing with drug cold start problems. This paper proposes a structure-enhanced multimodal relationship prediction model (SMRP). SMPR is based on the SMILE structure of the drug, using the Mol2VEC method to generate drug embedded representations, and learn disease embedded representations through heterogeneous network graph neural networks. Ultimately, a drug-disease relationship matrix is constructed. In addition, to reduce the difficulty of users' use, SMPR also provides a cold start interface based on structural similarity based on reposition results to simply and quickly predict drug-related diseases. The repositioning ability and cold start capability of the model are verified from multiple perspectives. While the AUC and ACUPR scores of repositioning reach 99% and 61% respectively, the AUC of cold start achieve 80%. In particular, the cold start Recall indicator can reach more than 70%, which means that SMPR is more sensitive to positive samples. Finally, case analysis is used to verify the practical value of the model and visual analysis directly demonstrates the improvement of the structure to the model. For quick use, we also provide local deployment of the model and package it into an executable program.

Zhengling Qi, Rui Miao, Xiaoke Zhang

Data-driven individualized decision making has recently received increasing research interests. Most existing methods rely on the assumption of no unmeasured confounding, which unfortunately cannot be ensured in practice especially in observational studies. Motivated by the recent proposed proximal causal inference, we develop several proximal learning approaches to estimating optimal individualized treatment regimes (ITRs) in the presence of unmeasured confounding. In particular, we establish several identification results for different classes of ITRs, exhibiting the trade-off between the risk of making untestable assumptions and the value function improvement in decision making. Based on these results, we propose several classification-based approaches to finding a variety of restricted in-class optimal ITRs and develop their theoretical properties. The appealing numerical performance of our proposed methods is demonstrated via an extensive simulation study and one real data application.