phepy: Visual Benchmarks and Improvements for Out-of-Distribution Detectors

Applying machine learning to increasingly high-dimensional problems with sparse or biased training data increases the risk that a model is used on inputs outside its training domain. For such out-of-distribution (OOD) inputs, the model can no longer make valid predictions, and its error is potentially unbounded. Testing OOD detection methods on real-world datasets is complicated by the ambiguity around which inputs are in-distribution (ID) or OOD. We design a benchmark for OOD detection, which includes three novel and easily-visualisable toy examples. These simple examples provide direct and intuitive insight into whether the detector is able to detect (1) linear and (2) non-linear concepts and (3) identify thin ID subspaces (needles) within high-dimensional spaces (haystacks). We use our benchmark to evaluate the performance of various methods from the literature. Since tactile examples of OOD inputs may benefit OOD detection, we also review several simple methods to synthesise OOD inputs for supervised training. We introduce two improvements, $t$-poking and OOD sample weighting, to make supervised detectors more precise at the ID-OOD boundary. This is especially important when conflicts between real ID and synthetic OOD sample blur the decision boundary. Finally, we provide recommendations for constructing and applying out-of-distribution detectors in machine learning.

FMCHS: Advancing Traditional Chinese Medicine Herb Recommendation with Fusion of Multiscale Correlations of Herbs and Symptoms

Traditional Chinese medicine (TCM) exhibits remarkable therapeutic efficacy in disease treatment and healthcare through personalized herb prescriptions. However, current herb recommendation models inadequately capture the multiscale relations between herbs and clinical symptoms, particularly neglecting latent correlations at the chemical-molecular scale. To address these limitations, we propose the Fusion of Multiscale Correlations of Herbs and Symptoms (FMCHS), an innovative framework that synergistically integrates molecular-scale chemical characteristics of herbs with clinical symptoms. The framework employs multi-relational graph transformer layers to generate enriched embeddings that preserve both structural and semantic features within herbs and symptoms. Through systematic incorporation of herb chemical profiles into node embeddings and implementation of attention-based feature fusion, FMCHS effectively utilizes multiscale correlations. Comprehensive evaluations demonstrate FMCHS's superior performance over the state-of-the-art (SOTA) baseline, achieving relative improvements of 8.85% in Precision@5, 12.30% in Recall@5, and 10.86% in F1@5 compared to the SOTA model on benchmark datasets. This work facilitates the practical application of TCM in disease treatment and healthcare.

A Survey of Large Language Model Empowered Agents for Recommendation and Search: Towards Next-Generation Information Retrieval

Information technology has profoundly altered the way humans interact with information. The vast amount of content created, shared, and disseminated online has made it increasingly difficult to access relevant information. Over the past two decades, search and recommendation systems (collectively referred to as information retrieval systems) have evolved significantly to address these challenges. Recent advances in large language models (LLMs) have demonstrated capabilities that surpass human performance in various language-related tasks and exhibit general understanding, reasoning, and decision-making abilities. This paper explores the transformative potential of large language model agents in enhancing search and recommendation systems. We discuss the motivations and roles of LLM agents, and establish a classification framework to elaborate on the existing research. We highlight the immense potential of LLM agents in addressing current challenges in search and recommendation, providing insights into future research directions. This paper is the first to systematically review and classify the research on LLM agents in these domains, offering a novel perspective on leveraging this advanced AI technology for information retrieval. To help understand the existing works, we list the existing papers on agent-based simulation with large language models at this link: https://github.com/tsinghua-fib-lab/LLM-Agent-for-Recommendation-and-Search.

Benchmarking LLMs in Recommendation Tasks: A Comparative Evaluation with Conventional Recommenders

In recent years, integrating large language models (LLMs) into recommender systems has created new opportunities for improving recommendation quality. However, a comprehensive benchmark is needed to thoroughly evaluate and compare the recommendation capabilities of LLMs with traditional recommender systems. In this paper, we introduce RecBench, which systematically investigates various item representation forms (including unique identifier, text, semantic embedding, and semantic identifier) and evaluates two primary recommendation tasks, i.e., click-through rate prediction (CTR) and sequential recommendation (SeqRec). Our extensive experiments cover up to 17 large models and are conducted across five diverse datasets from fashion, news, video, books, and music domains. Our findings indicate that LLM-based recommenders outperform conventional recommenders, achieving up to a 5% AUC improvement in the CTR scenario and up to a 170% NDCG@10 improvement in the SeqRec scenario. However, these substantial performance gains come at the expense of significantly reduced inference efficiency, rendering the LLM-as-RS paradigm impractical for real-time recommendation environments. We aim for our findings to inspire future research, including recommendation-specific model acceleration methods. We will release our code, data, configurations, and platform to enable other researchers to reproduce and build upon our experimental results.

No Free Labels: Limitations of LLM-as-a-Judge Without Human Grounding

LLM-as-a-Judge is a framework that uses an LLM (large language model) to evaluate the quality of natural language text - typically text that is also generated by an LLM. This framework holds great promise due to its relative low-cost, ease of use, and strong correlations with human stylistic preferences. However, LLM Judges have been shown to exhibit biases that can distort their judgments. We evaluate how well LLM Judges can grade whether a given response to a conversational question is correct, an ability crucial to soundly estimating the overall response quality. To do so, we create and publicly release a human-annotated dataset with labels of correctness for 1,200 LLM responses. We source questions from a combination of existing datasets and a novel, challenging benchmark (BFF-Bench) created for this analysis. We demonstrate a strong connection between an LLM's ability to correctly answer a question and grade responses to that question. Although aggregate level statistics might imply a judge has high agreement with human annotators, it will struggle on the subset of questions it could not answer. To address this issue, we recommend a simple solution: provide the judge with a correct, human-written reference answer. We perform an in-depth analysis on how reference quality can affect the performance of an LLM Judge. We show that providing a weaker judge (e.g. Qwen 2.5 7B) with higher quality references reaches better agreement with human annotators than a stronger judge (e.g. GPT-4o) with synthetic references.

Decision-aware training of spatiotemporal forecasting models

Optimal allocation of scarce resources is a common problem for decision makers faced with choosing a limited number of locations for intervention. Spatiotemporal prediction models could make such decisions data-driven. A recent performance metric called fraction of best possible reach (BPR) measures the impact of using a model's recommended size K subset of sites compared to the best possible top-K in hindsight. We tackle two open problems related to BPR. First, we explore how to rank all sites numerically given a probabilistic model that predicts event counts jointly across sites. Ranking via the per-site mean is suboptimal for BPR. Instead, we offer a better ranking for BPR backed by decision theory. Second, we explore how to train a probabilistic model's parameters to maximize BPR. Discrete selection of K sites implies all-zero parameter gradients which prevent standard gradient training. We overcome this barrier via advances in perturbed optimizers. We further suggest a training objective that combines likelihood with a decision-aware BPR constraint to deliver high-quality top-K rankings as well as good forecasts for all sites. We demonstrate our approach on two where-to-intervene applications: mitigating opioid-related fatal overdoses for public health and monitoring endangered wildlife.

A Consensus Privacy Metrics Framework for Synthetic Data

Synthetic data generation is one approach for sharing individual-level data. However, to meet legislative requirements, it is necessary to demonstrate that the individuals' privacy is adequately protected. There is no consolidated standard for measuring privacy in synthetic data. Through an expert panel and consensus process, we developed a framework for evaluating privacy in synthetic data. Our findings indicate that current similarity metrics fail to measure identity disclosure, and their use is discouraged. For differentially private synthetic data, a privacy budget other than close to zero was not considered interpretable. There was consensus on the importance of membership and attribute disclosure, both of which involve inferring personal information about an individual without necessarily revealing their identity. The resultant framework provides precise recommendations for metrics that address these types of disclosures effectively. Our findings further present specific opportunities for future research that can help with widespread adoption of synthetic data.

Quantifying the Reasoning Abilities of LLMs on Real-world Clinical Cases

The latest reasoning-enhanced large language models (reasoning LLMs), such as DeepSeek-R1 and OpenAI-o3, have demonstrated remarkable success. However, the application of such reasoning enhancements to the highly professional medical domain has not been clearly evaluated, particularly regarding with not only assessing the final generation but also examining the quality of their reasoning processes. In this study, we present MedR-Bench, a reasoning-focused medical evaluation benchmark comprising 1,453 structured patient cases with reasoning references mined from case reports. Our benchmark spans 13 body systems and 10 specialty disorders, encompassing both common and rare diseases. In our evaluation, we introduce a versatile framework consisting of three critical clinical stages: assessment recommendation, diagnostic decision-making, and treatment planning, comprehensively capturing the LLMs' performance across the entire patient journey in healthcare. For metrics, we propose a novel agentic system, Reasoning Evaluator, designed to automate and objectively quantify free-text reasoning responses in a scalable manner from the perspectives of efficiency, factuality, and completeness by dynamically searching and performing cross-referencing checks. As a result, we assess five state-of-the-art reasoning LLMs, including DeepSeek-R1, OpenAI-o3-mini, and others. Our results reveal that current LLMs can handle relatively simple diagnostic tasks with sufficient critical assessment results, achieving accuracy generally over 85%. However, they still struggle with more complex tasks, such as assessment recommendation and treatment planning. In reasoning, their reasoning processes are generally reliable, with factuality scores exceeding 90%, though they often omit critical reasoning steps. Our study clearly reveals further development directions for current clinical LLMs.

Matrix Factorization for Inferring Associations and Missing Links

Missing link prediction is a method for network analysis, with applications in recommender systems, biology, social sciences, cybersecurity, information retrieval, and Artificial Intelligence (AI) reasoning in Knowledge Graphs. Missing link prediction identifies unseen but potentially existing connections in a network by analyzing the observed patterns and relationships. In proliferation detection, this supports efforts to identify and characterize attempts by state and non-state actors to acquire nuclear weapons or associated technology - a notoriously challenging but vital mission for global security. Dimensionality reduction techniques like Non-Negative Matrix Factorization (NMF) and Logistic Matrix Factorization (LMF) are effective but require selection of the matrix rank parameter, that is, of the number of hidden features, k, to avoid over/under-fitting. We introduce novel Weighted (WNMFk), Boolean (BNMFk), and Recommender (RNMFk) matrix factorization methods, along with ensemble variants incorporating logistic factorization, for link prediction. Our methods integrate automatic model determination for rank estimation by evaluating stability and accuracy using a modified bootstrap methodology and uncertainty quantification (UQ), assessing prediction reliability under random perturbations. We incorporate Otsu threshold selection and k-means clustering for Boolean matrix factorization, comparing them to coordinate descent-based Boolean thresholding. Our experiments highlight the impact of rank k selection, evaluate model performance under varying test-set sizes, and demonstrate the benefits of UQ for reliable predictions using abstention. We validate our methods on three synthetic datasets (Boolean and uniformly distributed) and benchmark them against LMF and symmetric LMF (symLMF) on five real-world protein-protein interaction networks, showcasing an improved prediction performance.

Training-Free Graph Filtering via Multimodal Feature Refinement for Extremely Fast Multimodal Recommendation

Multimodal recommender systems improve the performance of canonical recommender systems with no item features by utilizing diverse content types such as text, images, and videos, while alleviating inherent sparsity of user-item interactions and accelerating user engagement. However, current neural network-based models often incur significant computational overhead due to the complex training process required to learn and integrate information from multiple modalities. To overcome this limitation, we propose MultiModal-Graph Filtering (MM-GF), a training-free method based on the notion of graph filtering (GF) for efficient and accurate multimodal recommendations. Specifically, MM-GF first constructs multiple similarity graphs through nontrivial multimodal feature refinement such as robust scaling and vector shifting by addressing the heterogeneous characteristics across modalities. Then, MM-GF optimally fuses multimodal information using linear low-pass filters across different modalities. Extensive experiments on real-world benchmark datasets demonstrate that MM-GF not only improves recommendation accuracy by up to 13.35% compared to the best competitor but also dramatically reduces computational costs by achieving the runtime of less than 10 seconds.