arXiv subjects

Hongxiao Li

Publications and source records attributed to Hongxiao Li.

10 recordsLinked to original sources

arXiv2026

AutoMatBench: An Automatic Optimization Toolkit for the Acceleration of Material Properties Prediction Benchmarking

Material property prediction (MPP) infers key properties from chemical composition and structure, accelerating the discovery and optimization of novel materials. In the realm of MPP, MatBench is a widely accepted benchmarking tool that defines over ten significant problems and provides the paradigm of performance evaluation for AI prediction models. Even though MatBench works well in benchmarking the performances of prediction models on in-distribution (ID) tasks and datasets, it lacks the ability to reflect their performances on out-of-distribution (OOD) material data, resulting failure in new material discovery. By combining the pipelines of MatBench and the existing researches on OOD performance evaluation, this study enables a huge space of benchmarking configurations, comprehensively reflecting the performances, abilities, and disadvantages of various AI prediction models. This work reports that the discrepancy of performances at different configuration values is huge and can be illustrated with prior knowledge and novel insights, therefore consideration of causal effect of configurations on performance results is necessary. In case of the impossibility of enumerative benchmarking at every configuration, this work further proposes AutoMatBench, an automatic toolkit with Bayesian optimization. Experiments with AutoMatBench reports that, within twelve steps of optimization, the similar results with MatBench and former OOD research can be accessed while more than half of the cost are saved. Besides, this tool also yields more essential findings on MPP benchmarking, positively contributing to the cost and efficiency of new material discovery.

cs.LG↗

arXiv2026

Inference of Component Effect on System Performance

In a computer system, multiple components--such as the CPU, memory, and others--work together as a system whose performance can be directly measured. However, the effect of a component under investigation (CUI), e.g., CPU, on system performance cannot be directly measured and can only be inferred. Accurately inferring CUI effect on system performance is a critical issue. Our experiments reveal that the general-purpose rigorous methodologies, like Design of Experiments (DoE), Randomized Controlled Trials (RCTs), and a single-purpose empirical methodology, like SPEC CPU2017, can not address this issue effectively and efficiently. We propose a rigorous methodology to address this issue: First, we identify a self-contained system (SCS) under the context of which we can completely understand how CUI and other essential components affect the system performance, and then we use a structural causal model methodology to represent and infer the causal effect of CUI on the system performance. We utilize this methodology and verify its correctness in the context of CPU design and evaluation. Through theoretical analysis and pioneering controlled experiments, we systematically compare our methodology against three established methodologies: SPEC CPU2017, DoE, and RCTs. The results show that our methodology can achieve its goal effectively and efficiently, whereas others exhibit inherent limitations.

cs.PF↗

arXiv2026

GraDE: A Graph Diffusion Estimator for Frequent Subgraph Discovery in Neural Architectures

Finding frequently occurring subgraph patterns or network motifs in neural architectures is crucial for optimizing efficiency, accelerating design, and uncovering structural insights. However, as the subgraph size increases, enumeration-based methods are perfectly accurate but computationally prohibitive, while sampling-based methods are computationally tractable but suffer from a severe decline in discovery capability. To address these challenges, this paper proposes GraDE, a diffusion-guided search framework that ensures both computational feasibility and discovery capability. The key innovation is the Graph Diffusion Estimator (GraDE), which is the first to introduce graph diffusion models to identify frequent subgraphs by scoring their typicality within the learned distribution. Comprehensive experiments demonstrate that the estimator achieves superior ranking accuracy, with up to 114\% improvement compared to sampling-based baselines. Benefiting from this, the proposed framework successfully discovers large-scale frequent patterns, achieving up to 30$\times$ higher median frequency than sampling-based methods.

cs.LG↗

arXiv2025

On Meta-Evaluation

Evaluation is the foundation of empirical science, yet the evaluation of evaluation itself -- so-called meta-evaluation -- remains strikingly underdeveloped. While methods such as observational studies, design of experiments (DoE), and randomized controlled trials (RCTs) have shaped modern scientific practice, there has been little systematic inquiry into their comparative validity and utility across domains. Here we introduce a formal framework for meta-evaluation by defining the evaluation space, its structured representation, and a benchmark we call AxiaBench. AxiaBench enables the first large-scale, quantitative comparison of ten widely used evaluation methods across eight representative application domains. Our analysis reveals a fundamental limitation: no existing method simultaneously achieves accuracy and efficiency across diverse scenarios, with DoE and observational designs in particular showing significant deviations from real-world ground truth. We further evaluate a unified method of entire-space stratified sampling from previous evaluatology research, and the results report that it consistently outperforms prior approaches across all tested domains. These results establish meta-evaluation as a scientific object in its own right and provide both a conceptual foundation and a pragmatic tool set for advancing trustworthy evaluation in computational and experimental research.

stat.ME↗

arXiv2025

KAIROS: Unified Training for Universal Non-Autoregressive Time Series Forecasting

In the World Wide Web, reliable time series forecasts provide the forward-looking signals that drive resource planning, cache placement, and anomaly response, enabling platforms to operate efficiently as user behavior and content distributions evolve. Compared with other domains, time series forecasting for Web applications requires much faster responsiveness to support real-time decision making. We present KAIROS, a non-autoregressive time series forecasting framework that directly models segment-level multi-peak distributions. Unlike autoregressive approaches, KAIROS avoids error accumulation and achieves just-in-time inference, while improving over existing non-autoregressive models that collapse to over-smoothed predictions. Trained on the large-scale corpus, KAIROS demonstrates strong zero-shot generalization on six widely used benchmarks, delivering forecasting performance comparable to state-of-the-art foundation models with similar scale, at a fraction of their inference cost. Beyond empirical results, KAIROS highlights the importance of non-autoregressive design as a scalable paradigm for foundation models in time series.

cs.LG↗

arXiv2024

Evaluatology: The Science and Engineering of Evaluation

Evaluation is a crucial aspect of human existence and plays a vital role in various fields. However, it is often approached in an empirical and ad-hoc manner, lacking consensus on universal concepts, terminologies, theories, and methodologies. This lack of agreement has significant repercussions. This article aims to formally introduce the discipline of evaluatology, which encompasses the science and engineering of evaluation. We propose a universal framework for evaluation, encompassing concepts, terminologies, theories, and methodologies that can be applied across various disciplines. Our research reveals that the essence of evaluation lies in conducting experiments that intentionally apply a well-defined evaluation condition to diverse subjects and infer the impact of different subjects by measuring and/or testing. Derived from the essence of evaluation, we propose five axioms focusing on key aspects of evaluation outcomes as the foundational evaluation theory. These axioms serve as the bedrock upon which we build universal evaluation theories and methodologies. When evaluating a single subject, it is crucial to create evaluation conditions with different levels of equivalency. By applying these conditions to diverse subjects, we can establish reference evaluation models. These models allow us to alter a single independent variable at a time while keeping all other variables as controls. When evaluating complex scenarios, the key lies in establishing a series of evaluation models that maintain transitivity. Building upon the science of evaluation, we propose a formal definition of a benchmark as a simplified and sampled evaluation condition that guarantees different levels of equivalency. This concept serves as the cornerstone for a universal benchmark-based engineering approach to evaluation across various disciplines, which we refer to as benchmarkology.

cs.HC↗

arXiv2023

IterLara: A Turing Complete Algebra for Big Data, AI, Scientific Computing, and Database

\textsc{Lara} is a key-value algebra that aims at unifying linear and relational algebra with three types of operation abstraction. The study of \textsc{Lara}'s expressive ability reports that it can represent relational algebra and most linear algebra operations. However, several essential computations, such as matrix inversion and determinant, cannot be expressed in \textsc{Lara}. \textsc{Lara} cannot represent global and iterative computation, either. This article proposes \textsc{IterLara}, extending \textsc{Lara} with iterative operators, to provide an algebraic model that unifies operations in general-purpose computing, like big data, AI, scientific computing, and database. We study the expressive ability of \textsc{Lara} and \textsc{IterLara} and prove that \textsc{IterLara} with aggregation functions can represent matrix inversion, determinant. Besides, we demonstrate that \textsc{IterLara} with no limitation of function utility is Turing complete. We also propose the Operation Count (OP) as a metric of computation amount for \textsc{IterLara} and ensure that the OP metric is in accordance with the existing computation metrics.

cs.DB↗

arXiv2022

ToL: A Tensor of List-Based Unified Computation Model

Previous computation models either have equivalent abilities in representing all computations but fail to provide primitive operators for programming complex algorithms or lack generalized expression ability to represent newly-added computations. This article presents a unified computation model with generalized expression ability and a concise set of primitive operators for programming high-level algorithms. We propose a unified data abstraction -- Tensor of List, and offer a unified computation model based on Tensor of List, which we call the ToL model (in short, ToL). ToL introduces five atomic computations that can represent any elementary computation by finite composition, ensured with strict formal proof. Based on ToL, we design a pure-functional language -- ToLang. ToLang provides a concise set of primitive operators that can be used to program complex big data and AI algorithms. Our evaluations show ToL has generalized expression ability and a built-in performance indicator, born with a strictly defined computation metric -- elementary operation count (EOPs), consistent with FLOPs within a small error range.

cs.PL↗

arXiv2021

HPC AI500: Representative, Repeatable and Simple HPC AI Benchmarking

Recent years witness a trend of applying large-scale distributed deep learning algorithms (HPC AI) in both business and scientific computing areas, whose goal is to speed up the training time to achieve a state-of-the-art quality. The HPC AI benchmarks accelerate the process. Unfortunately, benchmarking HPC AI systems at scale raises serious challenges. This paper presents a representative, repeatable and simple HPC AI benchmarking methodology. Among the seventeen AI workloads of AIBench Training -- by far the most comprehensive AI Training benchmarks suite -- we choose two representative and repeatable AI workloads. The selected HPC AI benchmarks include both business and scientific computing: Image Classification and Extreme Weather Analytics. To rank HPC AI systems, we present a new metric named Valid FLOPS, emphasizing both throughput performance and a target quality. The specification, source code, datasets, and HPC AI500 ranking numbers are publicly available from \url{https://www.benchcouncil.org/HPCAI500/}.

cs.PF↗

arXiv2020

HPC AI500: The Methodology, Tools, Roofline Performance Models, and Metrics for Benchmarking HPC AI Systems

The recent years witness a trend of applying large-scale distributed deep learning in both business and scientific computing areas, whose goal is to speed up the training time to achieve a state-of-the-art quality. The HPC community feels a great interest in building the HPC AI systems that are dedicated to running those workloads. The HPC AI benchmarks accelerate the process. Unfortunately, benchmarking HPC AI systems at scale raises serious challenges. None of previous HPC AI benchmarks achieve the goal of being equivalent, relevant, representative, affordable, and repeatable. This paper presents a comprehensive methodology, tools, Roofline performance models, and innovative metrics for benchmarking, optimizing, and ranking HPC AI systems, which we call HPC AI500 V2.0. We abstract the HPC AI system into nine independent layers, and present explicit benchmarking rules and procedures to assure equivalence of each layer, repeatability, and replicability. On the basis of AIBench -- by far the most comprehensive AI benchmarks suite, we present and build two HPC AI benchmarks from both business and scientific computing: Image Classification, and Extreme Weather Analytics, achieving both representativeness and affordability. To rank the performance and energy-efficiency of HPC AI systems, we propose Valid FLOPS, and Valid FLOPS per watt, which impose a penalty on failing to achieve the target quality. We propose using convolution and GEMM -- the two most intensively-used kernel functions to measure the upper bound performance of the HPC AI systems, and present HPC AI roofline models for guiding performance optimizations. The evaluations show our methodology, benchmarks, performance models, and metrics can measure, optimize, and rank the HPC AI systems in a scalable, simple, and affordable way. HPC AI500 V2.0 are publicly available from http://www.benchcouncil.org/benchhub/hpc-ai500-benchmark.

cs.PF↗