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Yatao Li

Publications and source records attributed to Yatao Li.

16 recordsLinked to original sources

Janus: An Algorithm-Evaluator Co-Evolution Framework for LLM-Driven Discovery under Expensive Evaluation Budgets

LLM-driven program discovery relies on rapid evaluator feedback, but many scientific and engineering tasks require high-fidelity simulations, hardware execution, or physical experiments, making each evaluation expensive. Cheap surrogate evaluators can reduce this cost, yet fixed surrogates are vulnerable to search-induced distribution shift and are difficult to fit reliably from sparse, search-biased labels. We introduce Janus, a framework that uses LLMs to co-evolve target programs and executable proxy evaluators. To address label scarcity, Janus leverages domain knowledge encoded in LLMs to generate task-specific evaluator programs and calibrates them using real outcomes. To mitigate distribution shift, Janus evolves evaluators alongside target programs, selects them using a promotion-aligned objective, and maintains region-conditioned portfolios with online credit updates. Because proxy predictions remain fallible, Janus uses them only to prioritize candidates and requires real validation before candidates can enter the target-program population or update the incumbent. Across five scientific and engineering design tasks, Janus achieves a larger area under the best-so-far improvement curve over the real-evaluation budget and higher final performance than a matched baseline that evolves only target programs. On average, Janus reaches 99/% of the baseline's final improvement with 59.1/% fewer real evaluations. Evolved proxy evaluators also rank promising candidates more accurately than their seed versions. Together, these results extend evaluator-guided LLM discovery from tasks with cheap, scalable feedback to scientific domains where trustworthy evaluation is scarce and expensive.

cs.AI

SimPoly: Simulation of Polymers with Machine Learning Force Fields Derived from First Principles

Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale nature poses significant modeling challenges. Conventional force fields often lack the accuracy and transferability required to capture the intricate interactions governing polymer behavior. Conversely, quantum-chemical methods are computationally prohibitive for the large systems and long timescales required to simulate relevant polymer phenomena. Here, we overcome these limitations with a machine learning force field (MLFF) approach. We demonstrate that macroscopic properties for a broad range of polymers can be predicted ab initio, without fitting to experimental data. Specifically, we develop a fast and scalable MLFF to accurately predict polymer densities, outperforming established classical force fields. Our MLFF also captures second-order phase transitions, enabling the prediction of glass transition temperatures. To accelerate progress in this domain, we introduce a benchmark of experimental bulk properties for 130 polymers and an accompanying quantum-chemical dataset. This work lays the foundation for a fully in silico design pipeline for next-generation polymeric materials.

physics.chem-ph

Geminet: Learning the Duality-based Iterative Process for Lightweight Traffic Engineering in Changing Topologies

Recently, researchers have explored ML-based Traffic Engineering (TE), leveraging neural networks to solve TE problems traditionally addressed by optimization. However, existing ML-based TE schemes remain impractical: they either fail to handle topology changes or suffer from poor scalability due to excessive computational and memory overhead. To overcome these limitations, we propose Geminet, a lightweight and scalable ML-based TE framework that can handle changing topologies. Geminet is built upon two key insights: (i) a methodology that decouples neural networks from topology by learning an iterative gradient-descent-based adjustment process, as the update rule of gradient descent is topology-agnostic, relying only on a few gradient-related quantities; (ii) shifting optimization from path-level routing weights to edge-level dual variables, reducing memory consumption by leveraging the fact that edges are far fewer than paths. Evaluations on WAN and data center datasets show that Geminet significantly improves scalability. Its neural network size is only 0.04% to 7% of existing schemes, while handling topology variations as effectively as HARP, a state-of-the-art ML-based TE approach, without performance degradation. When trained on large-scale topologies, Geminet consumes under 10 GiB of memory, more than eight times less than the 80-plus GiB required by HARP, while achieving 5.45 times faster convergence speed, demonstrating its potential for large-scale deployment.

cs.NI

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

SAIBench: A Structural Interpretation of AI for Science Through Benchmarks

Artificial Intelligence for Science (AI4S) is an emerging research field that utilizes machine learning advancements to tackle complex scientific computational issues, aiming to enhance computational efficiency and accuracy. However, the data-driven nature of AI4S lacks the correctness or accuracy assurances of conventional scientific computing, posing challenges when deploying AI4S models in real-world applications. To mitigate these, more comprehensive benchmarking procedures are needed to better understand AI4S models. This paper introduces a novel benchmarking approach, known as structural interpretation, which addresses two key requirements: identifying the trusted operating range in the problem space and tracing errors back to their computational components. This method partitions both the problem and metric spaces, facilitating a structural exploration of these spaces. The practical utility and effectiveness of structural interpretation are illustrated through its application to three distinct AI4S workloads: machine-learning force fields (MLFF), jet tagging, and precipitation nowcasting. The benchmarks effectively model the trusted operating range, trace errors, and reveal novel perspectives for refining the model, training process, and data sampling strategy. This work is part of the SAIBench project, an AI4S benchmarking suite.

cs.LG

Global well-posedness and refined regularity criterion for the uni-directional Euler-alignment system

We investigate global solutions to the Euler-alignment system in $d$ dimensions with unidirectional flows and strongly singular communication protocols $\phi(x) = |x|^{-(d+\alpha)}$ for $\alpha \in (0,2)$. Our paper establishes global regularity results in both the subcritical regime $1<\alpha<2$ and the critical regime $\alpha=1$. Notably, when $\alpha=1$, the system exhibits a critical scaling similar to the critical quasi-geostrophic equation. To achieve global well-posedness, we employ a novel method based on propagating the modulus of continuity. Our approach introduces the concept of simultaneously propagating multiple moduli of continuity, which allows us to effectively handle the system of two equations with critical scaling. Additionally, we improve the regularity criteria for solutions to this system in the supercritical regime $0<\alpha<1$.

math.AP

Does AI for science need another ImageNet Or totally different benchmarks? A case study of machine learning force fields

AI for science (AI4S) is an emerging research field that aims to enhance the accuracy and speed of scientific computing tasks using machine learning methods. Traditional AI benchmarking methods struggle to adapt to the unique challenges posed by AI4S because they assume data in training, testing, and future real-world queries are independent and identically distributed, while AI4S workloads anticipate out-of-distribution problem instances. This paper investigates the need for a novel approach to effectively benchmark AI for science, using the machine learning force field (MLFF) as a case study. MLFF is a method to accelerate molecular dynamics (MD) simulation with low computational cost and high accuracy. We identify various missed opportunities in scientifically meaningful benchmarking and propose solutions to evaluate MLFF models, specifically in the aspects of sample efficiency, time domain sensitivity, and cross-dataset generalization capabilities. By setting up the problem instantiation similar to the actual scientific applications, more meaningful performance metrics from the benchmark can be achieved. This suite of metrics has demonstrated a better ability to assess a model's performance in real-world scientific applications, in contrast to traditional AI benchmarking methodologies. This work is a component of the SAIBench project, an AI4S benchmarking suite. The project homepage is https://www.computercouncil.org/SAIBench.

cs.LG

SAIBench: Benchmarking AI for Science

Scientific research communities are embracing AI-based solutions to target tractable scientific tasks and improve research workflows. However, the development and evaluation of such solutions are scattered across multiple disciplines. We formalize the problem of scientific AI benchmarking, and propose a system called SAIBench in the hope of unifying the efforts and enabling low-friction on-boarding of new disciplines. The system approaches this goal with SAIL, a domain-specific language to decouple research problems, AI models, ranking criteria, and software/hardware configuration into reusable modules. We show that this approach is flexible and can adapt to problems, AI models, and evaluation methods defined in different perspectives. The project homepage is https://www.computercouncil.org/SAIBench

cs.AI

On the regularity of temperature fronts for the 3D viscous Boussinesq system

We study the temperature front problem for the 3D viscous Boussinesq equation. We prove that the $C^{k,\gamma}$ ($k\geq 1$, $0<\gamma< 1$) and $W^{2,\infty}$ regularity of a temperature front is locally preserved along the evolution as well as globally preserved under a smallness condition in a critical space. In particular, beside giving another proof of the main result in \cite{GGJ20}, we also extend it to a more general class of regular patch.

math.AP

Global well-posedness for 2D fractional inhomogeneous Navier-Stokes equations with rough density

The paper concerns with the global well-posedness issue of the 2D incompressible inhomogeneous Navier-Stokes (INS) equations with fractional dissipation and rough density. We first establish the $L^q_t(L^p)$-maximal regularity estimate for the generalized Stokes system with fractional dissipation, and then we employ it to obtain the global existence of solution for the 2D fractional INS equations with large velocity field, provided that the $L^2\cap L^\infty$-norm of density minus constant 1 is small enough. Moreover, by additionally assuming that the density minus 1 is sufficiently small in the norm of some multiplier spaces, we prove the uniqueness of the constructed solution by using the Lagrangian coordinates approach. We also consider the density patch problem for the 2D fractional INS equations, and show the global persistence of $C^{1,γ}$-regularity of the density patch boundary when the piecewise jump of density is small enough.

math.AP

How could Neural Networks understand Programs?

Semantic understanding of programs is a fundamental problem for programming language processing (PLP). Recent works that learn representations of code based on pre-training techniques in NLP have pushed the frontiers in this direction. However, the semantics of PL and NL have essential differences. These being ignored, we believe it is difficult to build a model to better understand programs, by either directly applying off-the-shelf NLP pre-training techniques to the source code, or adding features to the model by the heuristic. In fact, the semantics of a program can be rigorously defined by formal semantics in PL theory. For example, the operational semantics, describes the meaning of a valid program as updating the environment (i.e., the memory address-value function) through fundamental operations, such as memory I/O and conditional branching. Inspired by this, we propose a novel program semantics learning paradigm, that the model should learn from information composed of (1) the representations which align well with the fundamental operations in operational semantics, and (2) the information of environment transition, which is indispensable for program understanding. To validate our proposal, we present a hierarchical Transformer-based pre-training model called OSCAR to better facilitate the understanding of programs. OSCAR learns from intermediate representation (IR) and an encoded representation derived from static analysis, which are used for representing the fundamental operations and approximating the environment transitions respectively. OSCAR empirically shows the outstanding capability of program semantics understanding on many practical software engineering tasks.

cs.PL

Taking Notes on the Fly Helps BERT Pre-training

How to make unsupervised language pre-training more efficient and less resource-intensive is an important research direction in NLP. In this paper, we focus on improving the efficiency of language pre-training methods through providing better data utilization. It is well-known that in language data corpus, words follow a heavy-tail distribution. A large proportion of words appear only very few times and the embeddings of rare words are usually poorly optimized. We argue that such embeddings carry inadequate semantic signals, which could make the data utilization inefficient and slow down the pre-training of the entire model. To mitigate this problem, we propose Taking Notes on the Fly (TNF), which takes notes for rare words on the fly during pre-training to help the model understand them when they occur next time. Specifically, TNF maintains a note dictionary and saves a rare word's contextual information in it as notes when the rare word occurs in a sentence. When the same rare word occurs again during training, the note information saved beforehand can be employed to enhance the semantics of the current sentence. By doing so, TNF provides better data utilization since cross-sentence information is employed to cover the inadequate semantics caused by rare words in the sentences. We implement TNF on both BERT and ELECTRA to check its efficiency and effectiveness. Experimental results show that TNF's training time is $60\%$ less than its backbone pre-training models when reaching the same performance. When trained with the same number of iterations, TNF outperforms its backbone methods on most of downstream tasks and the average GLUE score. Source code is attached in the supplementary material.

cs.CL

AIBench Training: Balanced Industry-Standard AI Training Benchmarking

Earlier-stage evaluations of a new AI architecture/system need affordable benchmarks. Only using a few AI component benchmarks like MLPerfalone in the other stages may lead to misleading conclusions. Moreover, the learning dynamics are not well understood, and the benchmarks' shelf-life is short. This paper proposes a balanced benchmarking methodology. We use real-world benchmarks to cover the factors space that impacts the learning dynamics to the most considerable extent. After performing an exhaustive survey on Internet service AI domains, we identify and implement nineteen representative AI tasks with state-of-the-art models. For repeatable performance ranking (RPR subset) and workload characterization (WC subset), we keep two subsets to a minimum for affordability. We contribute by far the most comprehensive AI training benchmark suite. The evaluations show: (1) AIBench Training (v1.1) outperforms MLPerfTraining (v0.7) in terms of diversity and representativeness of model complexity, computational cost, convergent rate, computation, and memory access patterns, and hotspot functions; (2) Against the AIBench full benchmarks, its RPR subset shortens the benchmarking cost by 64%, while maintaining the primary workload characteristics; (3) The performance ranking shows the single-purpose AI accelerator like TPU with the optimized TensorFlowframework performs better than that of GPUs while losing the latter's general support for various AI models. The specification, source code, and performance numbers are available from the AIBench homepage https://www.benchcouncil.org/aibench-training/index.html.

cs.AI

AIBench: An Agile Domain-specific Benchmarking Methodology and an AI Benchmark Suite

Domain-specific software and hardware co-design is encouraging as it is much easier to achieve efficiency for fewer tasks. Agile domain-specific benchmarking speeds up the process as it provides not only relevant design inputs but also relevant metrics, and tools. Unfortunately, modern workloads like Big data, AI, and Internet services dwarf the traditional one in terms of code size, deployment scale, and execution path, and hence raise serious benchmarking challenges. This paper proposes an agile domain-specific benchmarking methodology. Together with seventeen industry partners, we identify ten important end-to-end application scenarios, among which sixteen representative AI tasks are distilled as the AI component benchmarks. We propose the permutations of essential AI and non-AI component benchmarks as end-to-end benchmarks. An end-to-end benchmark is a distillation of the essential attributes of an industry-scale application. We design and implement a highly extensible, configurable, and flexible benchmark framework, on the basis of which, we propose the guideline for building end-to-end benchmarks, and present the first end-to-end Internet service AI benchmark. The preliminary evaluation shows the value of our benchmark suite---AIBench against MLPerf and TailBench for hardware and software designers, micro-architectural researchers, and code developers. The specifications, source code, testbed, and results are publicly available from the web site \url{http://www.benchcouncil.org/AIBench/index.html}.

cs.PF

AIBench: An Industry Standard Internet Service AI Benchmark Suite

Today's Internet Services are undergoing fundamental changes and shifting to an intelligent computing era where AI is widely employed to augment services. In this context, many innovative AI algorithms, systems, and architectures are proposed, and thus the importance of benchmarking and evaluating them rises. However, modern Internet services adopt a microservice-based architecture and consist of various modules. The diversity of these modules and complexity of execution paths, the massive scale and complex hierarchy of datacenter infrastructure, the confidential issues of data sets and workloads pose great challenges to benchmarking. In this paper, we present the first industry-standard Internet service AI benchmark suite---AIBench with seventeen industry partners, including several top Internet service providers. AIBench provides a highly extensible, configurable, and flexible benchmark framework that contains loosely coupled modules. We identify sixteen prominent AI problem domains like learning to rank, each of which forms an AI component benchmark, from three most important Internet service domains: search engine, social network, and e-commerce, which is by far the most comprehensive AI benchmarking effort. On the basis of the AIBench framework, abstracting the real-world data sets and workloads from one of the top e-commerce providers, we design and implement the first end-to-end Internet service AI benchmark, which contains the primary modules in the critical paths of an industry scale application and is scalable to deploy on different cluster scales. The specifications, source code, and performance numbers are publicly available from the benchmark council web site http://www.benchcouncil.org/AIBench/index.html.

cs.CV