Colin White

Colin White, Mahmoud Safari, Rhea Sukthanker et al.

In the past decade, advances in deep learning have resulted in breakthroughs in a variety of areas, including computer vision, natural language understanding, speech recognition, and reinforcement learning. Specialized, high-performing neural architectures are crucial to the success of deep learning in these areas. Neural architecture search (NAS), the process of automating the design of neural architectures for a given task, is an inevitable next step in automating machine learning and has already outpaced the best human-designed architectures on many tasks. In the past few years, research in NAS has been progressing rapidly, with over 1000 papers released since 2020 (Deng and Lindauer, 2021). In this survey, we provide an organized and comprehensive guide to neural architecture search. We give a taxonomy of search spaces, algorithms, and speedup techniques, and we discuss resources such as benchmarks, best practices, other surveys, and open-source libraries.

Arjun Krishnakumar, Colin White, Arber Zela et al.

Zero-cost proxies (ZC proxies) are a recent architecture performance prediction technique aiming to significantly speed up algorithms for neural architecture search (NAS). Recent work has shown that these techniques show great promise, but certain aspects, such as evaluating and exploiting their complementary strengths, are under-studied. In this work, we create NAS-Bench-Suite: we evaluate 13 ZC proxies across 28 tasks, creating by far the largest dataset (and unified codebase) for ZC proxies, enabling orders-of-magnitude faster experiments on ZC proxies, while avoiding confounding factors stemming from different implementations. To demonstrate the usefulness of NAS-Bench-Suite, we run a large-scale analysis of ZC proxies, including a bias analysis, and the first information-theoretic analysis which concludes that ZC proxies capture substantial complementary information. Motivated by these findings, we present a procedure to improve the performance of ZC proxies by reducing biases such as cell size, and we also show that incorporating all 13 ZC proxies into the surrogate models used by NAS algorithms can improve their predictive performance by up to 42%. Our code and datasets are available at https://github.com/automl/naslib/tree/zerocost.

Samuel Dooley, Rhea Sanjay Sukthanker, John P. Dickerson et al.

Face recognition systems are widely deployed in safety-critical applications, including law enforcement, yet they exhibit bias across a range of socio-demographic dimensions, such as gender and race. Conventional wisdom dictates that model biases arise from biased training data. As a consequence, previous works on bias mitigation largely focused on pre-processing the training data, adding penalties to prevent bias from effecting the model during training, or post-processing predictions to debias them, yet these approaches have shown limited success on hard problems such as face recognition. In our work, we discover that biases are actually inherent to neural network architectures themselves. Following this reframing, we conduct the first neural architecture search for fairness, jointly with a search for hyperparameters. Our search outputs a suite of models which Pareto-dominate all other high-performance architectures and existing bias mitigation methods in terms of accuracy and fairness, often by large margins, on the two most widely used datasets for face identification, CelebA and VGGFace2. Furthermore, these models generalize to other datasets and sensitive attributes. We release our code, models and raw data files at https://github.com/dooleys/FR-NAS.

Renbo Tu, Nicholas Roberts, Vishak Prasad et al.

The challenge that climate change poses to humanity has spurred a rapidly developing field of artificial intelligence research focused on climate change applications. The climate change AI (CCAI) community works on a diverse, challenging set of problems which often involve physics-constrained ML or heterogeneous spatiotemporal data. It would be desirable to use automated machine learning (AutoML) techniques to automatically find high-performing architectures and hyperparameters for a given dataset. In this work, we benchmark popular AutoML libraries on three high-leverage CCAI applications: climate modeling, wind power forecasting, and catalyst discovery. We find that out-of-the-box AutoML libraries currently fail to meaningfully surpass the performance of human-designed CCAI models. However, we also identify a few key weaknesses, which stem from the fact that most AutoML techniques are tailored to computer vision and NLP applications. For example, while dozens of search spaces have been designed for image and language data, none have been designed for spatiotemporal data. Addressing these key weaknesses can lead to the discovery of novel architectures that yield substantial performance gains across numerous CCAI applications. Therefore, we present a call to action to the AutoML community, since there are a number of concrete, promising directions for future work in the space of AutoML for CCAI. We release our code and a list of resources at https://github.com/climate-change-automl/climate-change-automl.

Duncan McElfresh, Sujay Khandagale, Jonathan Valverde et al.

While other areas of machine learning have seen more and more automation, designing a high-performing recommender system still requires a high level of human effort. Furthermore, recent work has shown that modern recommender system algorithms do not always improve over well-tuned baselines. A natural follow-up question is, "how do we choose the right algorithm for a new dataset and performance metric?" In this work, we start by giving the first large-scale study of recommender system approaches by comparing 18 algorithms and 100 sets of hyperparameters across 85 datasets and 315 metrics. We find that the best algorithms and hyperparameters are highly dependent on the dataset and performance metric, however, there are also strong correlations between the performance of each algorithm and various meta-features of the datasets. Motivated by these findings, we create RecZilla, a meta-learning approach to recommender systems that uses a model to predict the best algorithm and hyperparameters for new, unseen datasets. By using far more meta-training data than prior work, RecZilla is able to substantially reduce the level of human involvement when faced with a new recommender system application. We not only release our code and pretrained RecZilla models, but also all of our raw experimental results, so that practitioners can train a RecZilla model for their desired performance metric: https://github.com/naszilla/reczilla.

Renbo Tu, Colin White, Jean Kossaifi et al.

Neural operators, such as Fourier Neural Operators (FNO), form a principled approach for learning solution operators for PDEs and other mappings between function spaces. However, many real-world problems require high-resolution training data, and the training time and limited GPU memory pose big barriers. One solution is to train neural operators in mixed precision to reduce the memory requirement and increase training speed. However, existing mixed-precision training techniques are designed for standard neural networks, and we find that their direct application to FNO leads to numerical overflow and poor memory efficiency. Further, at first glance, it may appear that mixed precision in FNO will lead to drastic accuracy degradation since reducing the precision of the Fourier transform yields poor results in classical numerical solvers. We show that this is not the case; in fact, we prove that reducing the precision in FNO still guarantees a good approximation bound, when done in a targeted manner. Specifically, we build on the intuition that neural operator learning inherently induces an approximation error, arising from discretizing the infinite-dimensional ground-truth input function, implying that training in full precision is not needed. We formalize this intuition by rigorously characterizing the approximation and precision errors of FNO and bounding these errors for general input functions. We prove that the precision error is asymptotically comparable to the approximation error. Based on this, we design a simple method to optimize the memory-intensive half-precision tensor contractions by greedily finding the optimal contraction order. Through extensive experiments on different state-of-the-art neural operators, datasets, and GPUs, we demonstrate that our approach reduces GPU memory usage by up to 50% and improves throughput by 58% with little or no reduction in accuracy.

Samuel Dooley, Gurnoor Singh Khurana, Chirag Mohapatra et al.

The vast majority of time-series forecasting approaches require a substantial training dataset. However, many real-life forecasting applications have very little initial observations, sometimes just 40 or fewer. Thus, the applicability of most forecasting methods is restricted in data-sparse commercial applications. While there is recent work in the setting of very limited initial data (so-called `zero-shot' forecasting), its performance is inconsistent depending on the data used for pretraining. In this work, we take a different approach and devise ForecastPFN, the first zero-shot forecasting model trained purely on a novel synthetic data distribution. ForecastPFN is a prior-data fitted network, trained to approximate Bayesian inference, which can make predictions on a new time series dataset in a single forward pass. Through extensive experiments, we show that zero-shot predictions made by ForecastPFN are more accurate and faster compared to state-of-the-art forecasting methods, even when the other methods are allowed to train on hundreds of additional in-distribution data points.

Manley Roberts, Himanshu Thakur, Christine Herlihy et al.

Recent claims about the impressive abilities of large language models (LLMs) are often supported by evaluating publicly available benchmarks. Since LLMs train on wide swaths of the internet, this practice raises concerns of data contamination, i.e., evaluating on examples that are explicitly or implicitly included in the training data. Data contamination remains notoriously challenging to measure and mitigate, even with partial attempts like controlled experimentation of training data, canary strings, or embedding similarities. In this work, we conduct the first thorough longitudinal analysis of data contamination in LLMs by using the natural experiment of training cutoffs in GPT models to look at benchmarks released over time. Specifically, we consider two code/mathematical problem-solving datasets, Codeforces and Project Euler, and find statistically significant trends among LLM pass rate vs. GitHub popularity and release date that provide strong evidence of contamination. By open-sourcing our dataset, raw results, and evaluation framework, our work paves the way for rigorous analyses of data contamination in modern models. We conclude with a discussion of best practices and future steps for publicly releasing benchmarks in the age of LLMs that train on webscale data.

Vishak Prasad C, Colin White, Paarth Jain et al.

A majority of recent developments in neural architecture search (NAS) have been aimed at decreasing the computational cost of various techniques without affecting their final performance. Towards this goal, several low-fidelity and performance prediction methods have been considered, including those that train only on subsets of the training data. In this work, we present an adaptive subset selection approach to NAS and present it as complementary to state-of-the-art NAS approaches. We uncover a natural connection between one-shot NAS algorithms and adaptive subset selection and devise an algorithm that makes use of state-of-the-art techniques from both areas. We use these techniques to substantially reduce the runtime of DARTS-PT (a leading one-shot NAS algorithm), as well as BOHB and DEHB (leading multifidelity optimization algorithms), without sacrificing accuracy. Our results are consistent across multiple datasets, and towards full reproducibility, we release our code at https: //anonymous.4open.science/r/SubsetSelection NAS-B132.

Arka Pal, Deep Karkhanis, Samuel Dooley et al.

Direct Preference Optimisation (DPO) is effective at significantly improving the performance of large language models (LLMs) on downstream tasks such as reasoning, summarisation, and alignment. Using pairs of preferred and dispreferred data, DPO models the relative probability of picking one response over another. In this work, first we show theoretically that the standard DPO loss can lead to a reduction of the model's likelihood of the preferred examples, as long as the relative probability between the preferred and dispreferred classes increases. We then show empirically that this phenomenon occurs when fine-tuning LLMs on common datasets, especially datasets in which the edit distance between pairs of completions is low. Using these insights, we design DPO-Positive (DPOP), a new loss function and training procedure which avoids this failure mode. Surprisingly, we find that DPOP outperforms DPO and other fine-tuning procedures across a wide variety of datasets and downstream tasks, including datasets with high edit distances between completions. Furthermore, we find that the DPOP-tuned model outperforms the DPO-tuned model (all else equal) on benchmarks independent of the fine-tuning data, such as MT-Bench. Finally, using DPOP, we create and open-source Smaug-34B and Smaug-72B, with the latter becoming the first open-source LLM to surpass an average accuracy of 80% on the HuggingFace Open LLM Leaderboard.

Benjamin Feuer, Robin Tibor Schirrmeister, Valeriia Cherepanova et al.

While tabular classification has traditionally relied on from-scratch training, a recent breakthrough called prior-data fitted networks (PFNs) challenges this approach. Similar to large language models, PFNs make use of pretraining and in-context learning to achieve strong performance on new tasks in a single forward pass. However, current PFNs have limitations that prohibit their widespread adoption. Notably, TabPFN achieves very strong performance on small tabular datasets but is not designed to make predictions for datasets of size larger than 1000. In this work, we overcome these limitations and substantially improve the performance of PFNs via context optimization. We introduce TuneTables, a parameter-efficient fine-tuning strategy for PFNs that compresses large datasets into a smaller learned context. We conduct extensive experiments on 19 algorithms over 98 datasets and find that TuneTables achieves the best performance on average, outperforming boosted trees such as CatBoost, while optimizing fewer than 5% of TabPFN's parameters. Furthermore, we show that TuneTables can be used as an interpretability tool and can even be used to mitigate biases by optimizing a fairness objective. We open-source our code and raw results at https://github.com/penfever/TuneTables.

Mayuka Jayawardhana, Renbo, Samuel Dooley et al. · amazon-science

Large language models (LLMs) perform remarkably well on tabular datasets in zero- and few-shot settings, since they can extract meaning from natural language column headers that describe features and labels. Similarly, TabPFN, a recent non-LLM transformer pretrained on numerous tables for in-context learning, has demonstrated excellent performance for dataset sizes up to a thousand samples. In contrast, gradient-boosted decision trees (GBDTs) are typically trained from scratch on each dataset without benefiting from pretraining data and must learn the relationships between columns from their entries alone since they lack natural language understanding. LLMs and TabPFN excel on small tabular datasets where a strong prior is essential, yet they are not competitive with GBDTs on medium or large datasets, since their context lengths are limited. In this paper, we propose a simple and lightweight approach for fusing large language models and TabPFN with gradient-boosted decision trees, which allows scalable GBDTs to benefit from the natural language capabilities and pretraining of transformers. We name our fusion methods LLM-Boost and PFN-Boost, respectively. While matching or surpassing the performance of the transformer at sufficiently small dataset sizes and GBDTs at sufficiently large sizes, LLM-Boost and PFN-Boost outperform both standalone components on a wide range of dataset sizes in between. We demonstrate state-of-the-art performance against numerous baselines and ensembling algorithms. We find that PFN-Boost achieves the best average performance among all methods we test for all but very small dataset sizes. We release our code at http://github.com/MayukaJ/LLM-Boost .

Long Phan, Alice Gatti, Ziwen Han et al. · amazon-science, apple-ml

Benchmarks are important tools for tracking the rapid advancements in large language model (LLM) capabilities. However, benchmarks are not keeping pace in difficulty: LLMs now achieve over 90\% accuracy on popular benchmarks like MMLU, limiting informed measurement of state-of-the-art LLM capabilities. In response, we introduce Humanity's Last Exam (HLE), a multi-modal benchmark at the frontier of human knowledge, designed to be the final closed-ended academic benchmark of its kind with broad subject coverage. HLE consists of 2,500 questions across dozens of subjects, including mathematics, humanities, and the natural sciences. HLE is developed globally by subject-matter experts and consists of multiple-choice and short-answer questions suitable for automated grading. Each question has a known solution that is unambiguous and easily verifiable, but cannot be quickly answered via internet retrieval. State-of-the-art LLMs demonstrate low accuracy and calibration on HLE, highlighting a significant gap between current LLM capabilities and the expert human frontier on closed-ended academic questions. To inform research and policymaking upon a clear understanding of model capabilities, we publicly release HLE at https://lastexam.ai.

Colin White, Samuel Dooley, Manley Roberts et al.

Test set contamination, wherein test data from a benchmark ends up in a newer model's training set, is a well-documented obstacle for fair LLM evaluation and can quickly render benchmarks obsolete. To mitigate this, many recent benchmarks crowdsource new prompts and evaluations from human or LLM judges; however, these can introduce significant biases, and break down when scoring hard questions. In this work, we introduce a new benchmark for LLMs designed to be resistant to both test set contamination and the pitfalls of LLM judging and human crowdsourcing. We release LiveBench, the first benchmark that (1) contains frequently-updated questions from recent information sources, (2) scores answers automatically according to objective ground-truth values, and (3) contains a wide variety of challenging tasks, spanning math, coding, reasoning, language, instruction following, and data analysis. To achieve this, LiveBench contains questions that are based on recently-released math competitions, arXiv papers, news articles, and datasets, and it contains harder, contamination-limited versions of tasks from previous benchmarks such as Big-Bench Hard, AMPS, and IFEval. We evaluate many prominent closed-source models, as well as dozens of open-source models ranging from 0.5B to 405B in size. LiveBench is difficult, with top models achieving below 70% accuracy. We release all questions, code, and model answers. Questions are added and updated on a monthly basis, and we release new tasks and harder versions of tasks over time so that LiveBench can distinguish between the capabilities of LLMs as they improve in the future. We welcome community engagement and collaboration for expanding the benchmark tasks and models.

Duncan McElfresh, Sujay Khandagale, Jonathan Valverde et al.

Tabular data is one of the most commonly used types of data in machine learning. Despite recent advances in neural nets (NNs) for tabular data, there is still an active discussion on whether or not NNs generally outperform gradient-boosted decision trees (GBDTs) on tabular data, with several recent works arguing either that GBDTs consistently outperform NNs on tabular data, or vice versa. In this work, we take a step back and question the importance of this debate. To this end, we conduct the largest tabular data analysis to date, comparing 19 algorithms across 176 datasets, and we find that the 'NN vs. GBDT' debate is overemphasized: for a surprisingly high number of datasets, either the performance difference between GBDTs and NNs is negligible, or light hyperparameter tuning on a GBDT is more important than choosing between NNs and GBDTs. A remarkable exception is the recently-proposed prior-data fitted network, TabPFN: although it is effectively limited to training sets of size 3000, we find that it outperforms all other algorithms on average, even when randomly sampling 3000 training datapoints. Next, we analyze dozens of metafeatures to determine what properties of a dataset make NNs or GBDTs better-suited to perform well. For example, we find that GBDTs are much better than NNs at handling skewed or heavy-tailed feature distributions and other forms of dataset irregularities. Our insights act as a guide for practitioners to determine which techniques may work best on their dataset. Finally, with the goal of accelerating tabular data research, we release the TabZilla Benchmark Suite: a collection of the 36 'hardest' of the datasets we study. Our benchmark suite, codebase, and all raw results are available at https://github.com/naszilla/tabzilla.

Yash Mehta, Colin White, Arber Zela et al.

The release of tabular benchmarks, such as NAS-Bench-101 and NAS-Bench-201, has significantly lowered the computational overhead for conducting scientific research in neural architecture search (NAS). Although they have been widely adopted and used to tune real-world NAS algorithms, these benchmarks are limited to small search spaces and focus solely on image classification. Recently, several new NAS benchmarks have been introduced that cover significantly larger search spaces over a wide range of tasks, including object detection, speech recognition, and natural language processing. However, substantial differences among these NAS benchmarks have so far prevented their widespread adoption, limiting researchers to using just a few benchmarks. In this work, we present an in-depth analysis of popular NAS algorithms and performance prediction methods across 25 different combinations of search spaces and datasets, finding that many conclusions drawn from a few NAS benchmarks do not generalize to other benchmarks. To help remedy this problem, we introduce NAS-Bench-Suite, a comprehensive and extensible collection of NAS benchmarks, accessible through a unified interface, created with the aim to facilitate reproducible, generalizable, and rapid NAS research. Our code is available at https://github.com/automl/naslib.

Shen Yan, Colin White, Yash Savani et al.

While early research in neural architecture search (NAS) required extreme computational resources, the recent releases of tabular and surrogate benchmarks have greatly increased the speed and reproducibility of NAS research. However, two of the most popular benchmarks do not provide the full training information for each architecture. As a result, on these benchmarks it is not possible to run many types of multi-fidelity techniques, such as learning curve extrapolation, that require evaluating architectures at arbitrary epochs. In this work, we present a method using singular value decomposition and noise modeling to create surrogate benchmarks, NAS-Bench-111, NAS-Bench-311, and NAS-Bench-NLP11, that output the full training information for each architecture, rather than just the final validation accuracy. We demonstrate the power of using the full training information by introducing a learning curve extrapolation framework to modify single-fidelity algorithms, showing that it leads to improvements over popular single-fidelity algorithms which claimed to be state-of-the-art upon release. Our code and pretrained models are available at https://github.com/automl/nas-bench-x11.

Yang Liu, Sujay Khandagale, Colin White et al.

As machine learning models grow more complex and their applications become more high-stakes, tools for explaining model predictions have become increasingly important. This has spurred a flurry of research in model explainability and has given rise to feature attribution methods such as LIME and SHAP. Despite their widespread use, evaluating and comparing different feature attribution methods remains challenging: evaluations ideally require human studies, and empirical evaluation metrics are often data-intensive or computationally prohibitive on real-world datasets. In this work, we address this issue by releasing XAI-Bench: a suite of synthetic datasets along with a library for benchmarking feature attribution algorithms. Unlike real-world datasets, synthetic datasets allow the efficient computation of conditional expected values that are needed to evaluate ground-truth Shapley values and other metrics. The synthetic datasets we release offer a wide variety of parameters that can be configured to simulate real-world data. We demonstrate the power of our library by benchmarking popular explainability techniques across several evaluation metrics and across a variety of settings. The versatility and efficiency of our library will help researchers bring their explainability methods from development to deployment. Our code is available at https://github.com/abacusai/xai-bench.

Colin White, Arber Zela, Binxin Ru et al.

Early methods in the rapidly developing field of neural architecture search (NAS) required fully training thousands of neural networks. To reduce this extreme computational cost, dozens of techniques have since been proposed to predict the final performance of neural architectures. Despite the success of such performance prediction methods, it is not well-understood how different families of techniques compare to one another, due to the lack of an agreed-upon evaluation metric and optimization for different constraints on the initialization time and query time. In this work, we give the first large-scale study of performance predictors by analyzing 31 techniques ranging from learning curve extrapolation, to weight-sharing, to supervised learning, to "zero-cost" proxies. We test a number of correlation- and rank-based performance measures in a variety of settings, as well as the ability of each technique to speed up predictor-based NAS frameworks. Our results act as recommendations for the best predictors to use in different settings, and we show that certain families of predictors can be combined to achieve even better predictive power, opening up promising research directions. Our code, featuring a library of 31 performance predictors, is available at https://github.com/automl/naslib.

Colin White, Willie Neiswanger, Sam Nolen et al.

Neural architecture search (NAS) has been extensively studied in the past few years. A popular approach is to represent each neural architecture in the search space as a directed acyclic graph (DAG), and then search over all DAGs by encoding the adjacency matrix and list of operations as a set of hyperparameters. Recent work has demonstrated that even small changes to the way each architecture is encoded can have a significant effect on the performance of NAS algorithms. In this work, we present the first formal study on the effect of architecture encodings for NAS, including a theoretical grounding and an empirical study. First we formally define architecture encodings and give a theoretical characterization on the scalability of the encodings we study Then we identify the main encoding-dependent subroutines which NAS algorithms employ, running experiments to show which encodings work best with each subroutine for many popular algorithms. The experiments act as an ablation study for prior work, disentangling the algorithmic and encoding-based contributions, as well as a guideline for future work. Our results demonstrate that NAS encodings are an important design decision which can have a significant impact on overall performance. Our code is available at https://github.com/naszilla/nas-encodings.

Yash Savani, Colin White, Naveen Sundar Govindarajulu

As deep learning models become tasked with more and more decisions that impact human lives, such as criminal recidivism, loan repayment, and face recognition for law enforcement, bias is becoming a growing concern. Debiasing algorithms are typically split into three paradigms: pre-processing, in-processing, and post-processing. However, in computer vision or natural language applications, it is common to start with a large generic model and then fine-tune to a specific use-case. Pre- or in-processing methods would require retraining the entire model from scratch, while post-processing methods only have black-box access to the model, so they do not leverage the weights of the trained model. Creating debiasing algorithms specifically for this fine-tuning use-case has largely been neglected. In this work, we initiate the study of a new paradigm in debiasing research, intra-processing, which sits between in-processing and post-processing methods. Intra-processing methods are designed specifically to debias large models which have been trained on a generic dataset and fine-tuned on a more specific task. We show how to repurpose existing in-processing methods for this use-case, and we also propose three baseline algorithms: random perturbation, layerwise optimization, and adversarial fine-tuning. All of our techniques can be used for all popular group fairness measures such as equalized odds or statistical parity difference. We evaluate these methods across three popular datasets from the AIF360 toolkit, as well as on the CelebA faces dataset. Our code is available at https://github.com/abacusai/intraprocessing_debiasing.

Colin White, Willie Neiswanger, Yash Savani

Over the past half-decade, many methods have been considered for neural architecture search (NAS). Bayesian optimization (BO), which has long had success in hyperparameter optimization, has recently emerged as a very promising strategy for NAS when it is coupled with a neural predictor. Recent work has proposed different instantiations of this framework, for example, using Bayesian neural networks or graph convolutional networks as the predictive model within BO. However, the analyses in these papers often focus on the full-fledged NAS algorithm, so it is difficult to tell which individual components of the framework lead to the best performance. In this work, we give a thorough analysis of the "BO + neural predictor" framework by identifying five main components: the architecture encoding, neural predictor, uncertainty calibration method, acquisition function, and acquisition optimization strategy. We test several different methods for each component and also develop a novel path-based encoding scheme for neural architectures, which we show theoretically and empirically scales better than other encodings. Using all of our analyses, we develop a final algorithm called BANANAS, which achieves state-of-the-art performance on NAS search spaces. We adhere to the NAS research checklist (Lindauer and Hutter 2019) to facilitate best practices, and our code is available at https://github.com/naszilla/naszilla.

Yu He, Yingxi Li, Colin White et al.

As large language models (LLMs) take on increasingly complex tasks, understanding their algorithmic reasoning abilities has become essential. However, existing evaluations focus on distinct and isolated tasks. We propose a unified diagnostic lens: structural reasoning--understanding and manipulating relationships like order, hierarchy, and connectivity. We introduce DSR-Bench, the first benchmark to systematically evaluate LLM structural reasoning through canonical data structures, which serve as interpretable, algorithmically meaningful abstractions. DSR-Bench spans 20 data structures, 35 operations, and 4,140 synthetically generated problem instances with minimal contamination. The benchmark's hierarchical design pinpoints specific failure modes, while its fully automated evaluation ensures objective and consistent assessment. Benchmarking ten state-of-the-art LLMs reveals critical limitations: the top-performing model scores only 0.498 out of 1 on challenging instances. Three additional evaluation suites reveal further weaknesses: models perform poorly on spatial data and natural language scenarios, and fail to reason over their own generated code. DSR-Bench offers a principled diagnostic tool for structural reasoning, helping expose reasoning bottlenecks and guide the development of more capable and reliable LLMs.

Md Ashiqur Rahman, Robert Joseph George, Mogab Elleithy et al.

Existing neural operator architectures face challenges when solving multiphysics problems with coupled partial differential equations (PDEs) due to complex geometries, interactions between physical variables, and the limited amounts of high-resolution training data. To address these issues, we propose Codomain Attention Neural Operator (CoDA-NO), which tokenizes functions along the codomain or channel space, enabling self-supervised learning or pretraining of multiple PDE systems. Specifically, we extend positional encoding, self-attention, and normalization layers to function spaces. CoDA-NO can learn representations of different PDE systems with a single model. We evaluate CoDA-NO's potential as a backbone for learning multiphysics PDEs over multiple systems by considering few-shot learning settings. On complex downstream tasks with limited data, such as fluid flow simulations, fluid-structure interactions, and Rayleigh-Bénard convection, we found CoDA-NO to outperform existing methods by over 36%.

Colin White, Sam Nolen, Yash Savani

Neural architecture search (NAS) has seen a steep rise in interest over the last few years. Many algorithms for NAS consist of searching through a space of architectures by iteratively choosing an architecture, evaluating its performance by training it, and using all prior evaluations to come up with the next choice. The evaluation step is noisy - the final accuracy varies based on the random initialization of the weights. Prior work has focused on devising new search algorithms to handle this noise, rather than quantifying or understanding the level of noise in architecture evaluations. In this work, we show that (1) the simplest hill-climbing algorithm is a powerful baseline for NAS, and (2), when the noise in popular NAS benchmark datasets is reduced to a minimum, hill-climbing to outperforms many popular state-of-the-art algorithms. We further back up this observation by showing that the number of local minima is substantially reduced as the noise decreases, and by giving a theoretical characterization of the performance of local search in NAS. Based on our findings, for NAS research we suggest (1) using local search as a baseline, and (2) denoising the training pipeline when possible.

Maria-Florina Balcan, Travis Dick, Colin White

Algorithms for clustering points in metric spaces is a long-studied area of research. Clustering has seen a multitude of work both theoretically, in understanding the approximation guarantees possible for many objective functions such as k-median and k-means clustering, and experimentally, in finding the fastest algorithms and seeding procedures for Lloyd's algorithm. The performance of a given clustering algorithm depends on the specific application at hand, and this may not be known up front. For example, a "typical instance" may vary depending on the application, and different clustering heuristics perform differently depending on the instance. In this paper, we define an infinite family of algorithms generalizing Lloyd's algorithm, with one parameter controlling the initialization procedure, and another parameter controlling the local search procedure. This family of algorithms includes the celebrated k-means++ algorithm, as well as the classic farthest-first traversal algorithm. We design efficient learning algorithms which receive samples from an application-specific distribution over clustering instances and learn a near-optimal clustering algorithm from the class. We show the best parameters vary significantly across datasets such as MNIST, CIFAR, and mixtures of Gaussians. Our learned algorithms never perform worse than k-means++, and on some datasets we see significant improvements.

Maria-Florina Balcan, Colin White

Recently, there has been substantial interest in clustering research that takes a beyond worst-case approach to the analysis of algorithms. The typical idea is to design a clustering algorithm that outputs a near-optimal solution, provided the data satisfy a natural stability notion. For example, Bilu and Linial (2010) and Awasthi et al. (2012) presented algorithms that output near-optimal solutions, assuming the optimal solution is preserved under small perturbations to the input distances. A drawback to this approach is that the algorithms are often explicitly built according to the stability assumption and give no guarantees in the worst case; indeed, several recent algorithms output arbitrarily bad solutions even when just a small section of the data does not satisfy the given stability notion. In this work, we address this concern in two ways. First, we provide algorithms that inherit the worst-case guarantees of clustering approximation algorithms, while simultaneously guaranteeing near-optimal solutions when the data is stable. Our algorithms are natural modifications to existing state-of-the-art approximation algorithms. Second, we initiate the study of local stability, which is a property of a single optimal cluster rather than an entire optimal solution. We show our algorithms output all optimal clusters which satisfy stability locally. Specifically, we achieve strong positive results in our local framework under recent stability notions including metric perturbation resilience (Angelidakis et al. 2017) and robust perturbation resilience (Balcan and Liang 2012) for the $k$-median, $k$-means, and symmetric/asymmetric $k$-center objectives.

Pranjal Awasthi, Ainesh Bakshi, Maria-Florina Balcan et al.

In this work, we study the $k$-median and $k$-means clustering problems when the data is distributed across many servers and can contain outliers. While there has been a lot of work on these problems for worst-case instances, we focus on gaining a finer understanding through the lens of beyond worst-case analysis. Our main motivation is the following: for many applications such as clustering proteins by function or clustering communities in a social network, there is some unknown target clustering, and the hope is that running a $k$-median or $k$-means algorithm will produce clusterings which are close to matching the target clustering. Worst-case results can guarantee constant factor approximations to the optimal $k$-median or $k$-means objective value, but not closeness to the target clustering. Our first result is a distributed algorithm which returns a near-optimal clustering assuming a natural notion of stability, namely, approximation stability [Balcan et. al 2013], even when a constant fraction of the data are outliers. The communication complexity is $\tilde O(sk+z)$ where $s$ is the number of machines, $k$ is the number of clusters, and $z$ is the number of outliers. Next, we show this amount of communication cannot be improved even in the setting when the input satisfies various non-worst-case assumptions. We give a matching $Ω(sk+z)$ lower bound on the communication required both for approximating the optimal $k$-means or $k$-median cost up to any constant, and for returning a clustering that is close to the target clustering in Hamming distance. These lower bounds hold even when the data satisfies approximation stability or other common notions of stability, and the cluster sizes are balanced. Therefore, $Ω(sk+z)$ is a communication bottleneck, even for real-world instances.

Maria-Florina Balcan, Vaishnavh Nagarajan, Ellen Vitercik et al.

Max-cut, clustering, and many other partitioning problems that are of significant importance to machine learning and other scientific fields are NP-hard, a reality that has motivated researchers to develop a wealth of approximation algorithms and heuristics. Although the best algorithm to use typically depends on the specific application domain, a worst-case analysis is often used to compare algorithms. This may be misleading if worst-case instances occur infrequently, and thus there is a demand for optimization methods which return the algorithm configuration best suited for the given application's typical inputs. We address this problem for clustering, max-cut, and other partitioning problems, such as integer quadratic programming, by designing computationally efficient and sample efficient learning algorithms which receive samples from an application-specific distribution over problem instances and learn a partitioning algorithm with high expected performance. Our algorithms learn over common integer quadratic programming and clustering algorithm families: SDP rounding algorithms and agglomerative clustering algorithms with dynamic programming. For our sample complexity analysis, we provide tight bounds on the pseudodimension of these algorithm classes, and show that surprisingly, even for classes of algorithms parameterized by a single parameter, the pseudo-dimension is superconstant. In this way, our work both contributes to the foundations of algorithm configuration and pushes the boundaries of learning theory, since the algorithm classes we analyze consist of multi-stage optimization procedures and are significantly more complex than classes typically studied in learning theory.

Maria-Florina Balcan, Ellen Vitercik, Colin White

A large body of work in machine learning has focused on the problem of learning a close approximation to an underlying combinatorial function, given a small set of labeled examples. However, for real-valued functions, cardinal labels might not be accessible, or it may be difficult for an expert to consistently assign real-valued labels over the entire set of examples. For instance, it is notoriously hard for consumers to reliably assign values to bundles of merchandise. Instead, it might be much easier for a consumer to report which of two bundles she likes better. With this motivation in mind, we consider an alternative learning model, wherein the algorithm must learn the underlying function up to pairwise comparisons, from pairwise comparisons. In this model, we present a series of novel algorithms that learn over a wide variety of combinatorial function classes. These range from graph functions to broad classes of valuation functions that are fundamentally important in microeconomic theory, the analysis of social networks, and machine learning, such as coverage, submodular, XOS, and subadditive functions, as well as functions with sparse Fourier support.

Travis Dick, Mu Li, Venkata Krishna Pillutla et al.

In distributed machine learning, data is dispatched to multiple machines for processing. Motivated by the fact that similar data points often belong to the same or similar classes, and more generally, classification rules of high accuracy tend to be "locally simple but globally complex" (Vapnik & Bottou 1993), we propose data dependent dispatching that takes advantage of such structure. We present an in-depth analysis of this model, providing new algorithms with provable worst-case guarantees, analysis proving existing scalable heuristics perform well in natural non worst-case conditions, and techniques for extending a dispatching rule from a small sample to the entire distribution. We overcome novel technical challenges to satisfy important conditions for accurate distributed learning, including fault tolerance and balancedness. We empirically compare our approach with baselines based on random partitioning, balanced partition trees, and locality sensitive hashing, showing that we achieve significantly higher accuracy on both synthetic and real world image and advertising datasets. We also demonstrate that our technique strongly scales with the available computing power.

Maria-Florina Balcan, Nika Haghtalab, Colin White

The $k$-center problem is a canonical and long-studied facility location and clustering problem with many applications in both its symmetric and asymmetric forms. Both versions of the problem have tight approximation factors on worst case instances. Therefore to improve on these ratios, one must go beyond the worst case. In this work, we take this approach and provide strong positive results both for the asymmetric and symmetric $k$-center problems under a natural input stability (promise) condition called $α$-perturbation resilience [Bilu and Linia 2012], which states that the optimal solution does not change under any alpha-factor perturbation to the input distances. We provide algorithms that give strong guarantees simultaneously for stable and non-stable instances: our algorithms always inherit the worst-case guarantees of clustering approximation algorithms, and output the optimal solution if the input is $2$-perturbation resilient. Furthermore, we prove our result is tight by showing symmetric $k$-center under $(2-ε)$-perturbation resilience is hard unless $NP=RP$. The impact of our results are multifaceted. This is the first tight result for any problem under perturbation resilience. Furthermore, our results illustrate a surprising relationship between symmetric and asymmetric $k$-center instances under perturbation resilience. Unlike approximation ratio, for which symmetric $k$-center is easily solved to a factor of 2 but asymmetric $k$-center cannot be approximated to any constant factor, both symmetric and asymmetric $k$-center can be solved optimally under resilience to 2-perturbations. Finally, our guarantees in the setting where only part of the data satisfies perturbation resilience makes these algorithms more applicable to real-life instances.