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新论文 · v1arXiv:2611.09843

猪的52种解读：UCR档案究竟要求分类器做什么

Fifty-Two Shades of Pig: What the UCR Archive Really Asks Classifiers to Do

Omar Swelam, Jaris Küken, Shi Bin Hoo, Frank Hutter, Lennart Purucker

AI 速读 基于摘要

作者审计UCR时间序列分类档案，指出部分数据集被改作他用、来自玩具式设置或测试划分存在缺陷，并质疑档案任务对真实TSC的代表性。

cs.LG

arXiv ↗PDF ↗
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The pigs were bleeding. That was the point of the experiment: could airway pressure reveal hemorrhage before it became critical? In the UCR Time Series Classification Archive, the de facto benchmark for Time Series Classification (TSC), the same recordings ask a different question: "which of 52 pigs produced this trace?". The dataset PigAirwayPressure is not an outlier. Although the archive is the standard benchmark, whether its tasks resemble the problems TSC is meant to solve has rarely been examined. We find that several datasets are repurposed from their original task, built from toy setups, or have flawed test splits. We further question how representative the archive's ordered non-temporal sequences (e.g. spectra, shape outlines) are of real TSC, and the potential downsides from the decomposition of multivariate problems. Our findings call for more careful interpretation of archive-wide scores and greater attention to deployment-relevant evaluation. The audit is at https://github.com/automl/ucr-provenance-audit.

版本更新 · v2arXiv:2511.08371

Multi-objective Hyperparameter Optimization with Expert Priors

Soham Basu, Nastaran Alipour, Frank Hutter, Danny Stoll

原文摘要

While Deep Learning (DL) experts often have prior knowledge about which hyperparameter settings yield strong performance, only few Hyperparameter Optimization (HPO) algorithms can leverage such prior knowledge and none incorporate priors over multiple objectives. As DL practitioners often need to optimize not just one but many objectives, this is a blind spot in the algorithmic landscape of HPO. To address this shortcoming, we propose the novel problem setting of multi-objective HPO with expert priors and introduce PriMO, the first HPO algorithm that can integrate user beliefs over multiple objectives. We show PriMO achieves state-of-the-art performance across 8 DL benchmarks in the multi-objective and single-objective setting. Further, we demonstrate that PriMO remains state-of-the-art at large scales by optimizing a vision-language model over three objectives.

cs.LG

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arXiv ↗PDF ↗
新论文 · v1arXiv:2611.07133

Context-Aware Automated NMR Structure Elucidation

Frank Hu, Jonathan M. Tubb, Grant M. Rotskoff, Matthew W. Kanan, Thomas E. Markland

原文摘要

Machine learning approaches are rapidly revolutionizing the ability to analyze and extract structural insights from chemical data, enabling high-throughput chemical discovery. While existing data-driven approaches have shown remarkable promise for predicting chemical structures in the de novo setting, incorporating additional chemically informed context offers the opportunity to further improve these models' performance and extend their real-world utility. Here we provide a straightforward protocol to combine artificial-intelligence-based spectroscopic elucidation pipelines with contextual chemical data, e.g., known reactants or a desired product, by using automated retrosynthetic analysis to generate large training sets of molecules and contextual data in the form of synthetic precursors. We demonstrate our approach by showing that our recently introduced NMR structure elucidation framework can be trained to effectively leverage molecular precursor context. We show that when the chemical context provides useful information on the target molecule we obtain dramatically improved accuracy over using NMR spectra alone, obtaining Top-15 accuracies of up to 95.4% for molecules up to 40 heavy atoms spanning the full elemental range of organic chemistry. Furthermore, we demonstrate that our approach is highly robust, such that even when the context provided is uncorrelated with the target, one still obtains accuracies commensurate with those of the original NMR structure elucidation framework. This approach provides an efficient route to improve a wide range of spectroscopic structure elucidation platforms using contextual data.

physics.chem-ph · cs.LG

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arXiv ↗PDF ↗
版本更新 · v3arXiv:2609.17895

TabPFN-3.5: Technical Report

Benjamin Jäger, Nick Erickson, Léo Grinsztajn, Felix Birkel, Klemens Flöge, Oscar Key, Kürşat Kaya, Jonas Kübler 等 47 位作者

原文摘要

We introduce TabPFN-3.5, our new flagship Tabular Foundation Model. It significantly outperforms its predecessor, TabPFN-3, and all existing baselines across a broad range of tabular problems. TabPFN-3.5 sets a new state of the art on standard tabular prediction in TabArena, and extends it to the data practitioners encounter in practice: non-i.i.d. data with temporal or grouped splits, tables with strings, text and images, high-cardinality categorical features, and wide tables with many features. These gains carry over to our task-specific harnesses: state of the art on relational data and stronger time-series forecasting. For faster inference, our variant TabPFN-3.5-Fast runs up to 3x faster than TabPFN-3 while keeping most of the accuracy gains. In addition, we upgrade TabPFN-3.5-Plus, expanding our multimodal capabilities with advanced text and date handling alongside proprietary inference optimizations. Finally, we release a new version of our Thinking mode, TabPFN-3.5-Thinking, which scales inference-time computation to push the state of the art further. It benefits from our stronger base model and from inference-time improvements that make it up to 12x faster than TabPFN-3-Thinking.

cs.LG · stat.ML

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arXiv ↗PDF ↗
版本更新 · v3arXiv:2605.13986

TabPFN-3: Technical Report

Léo Grinsztajn, Klemens Flöge, Oscar Key, Felix Birkel, Philipp Jund, Brendan Roof, Mihir Manium, Shi Bin Hoo 等 41 位作者

原文摘要

Tabular data underpins most high-value prediction problems in science and industry, and TabPFN has driven the foundation model revolution for this modality. Designed with feedback from our users, TabPFN-3 builds on this foundation to scale state-of-the-art performance to datasets with 1M training rows and substantially reduce training and inference time. Pretrained exclusively on synthetic data from our prior, TabPFN-3 dramatically pushes the frontier of tabular prediction and brings substantial gains on time series, relational, and tabular-text data. On the standard tabular benchmark TabArena, a forward pass of TabPFN-3 outperforms all other models, including tuned and ensembled baselines, by a significant margin, and pareto-dominates the speed/performance frontier. On more diverse datasets, TabPFN-3 ranks first on datasets with many classes, and beats 8-hour-tuned gradient-boosted-tree baselines on datasets up to 1M training rows and 200 features. TabPFN-3 introduces test-time compute scaling to tabular foundation models. Our API offering TabPFN-3-Plus (Thinking) exploits this to beat all non-TabPFN models by over 200 Elo on TabArena, rising to 420 Elo on the largest data subset, and outperforms AutoGluon 1.5 extreme while being 10x faster, without using LLMs, real data, internet search or any other model besides TabPFN. TabPFN-3 extends the capabilities of our models, enabling SOTA prediction on relational data (new SOTA foundation model on RelBenchV1) and tabular-text data (SOTA on TabSTAR via TabPFN-3-Plus); and improves existing integrations: a specialized checkpoint, TabPFN-TS-3, ranks 2nd on the time-series benchmark fev-bench, and SHAP-value computation is up to 120x faster. TabPFN-3 achieves this performance while being up to 20x faster than TabPFN-2.5. In addition, a reduced KV cache and row-chunking scale to 1M rows on one H100 with fast inference speed.

cs.LG · stat.ML

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arXiv ↗PDF ↗
版本更新 · v5arXiv:2510.25502

TempoPFN: Synthetic Pre-training of Linear RNNs for Zero-shot Time Series Forecasting

Vladyslav Moroshan, Julien Siems, Arber Zela, Timur Carstensen, Frank Hutter

原文摘要

Foundation models for zero-shot time series forecasting face challenges in efficient long-horizon prediction and reproducibility, with existing synthetic-only approaches underperforming on challenging benchmarks. This paper presents TempoPFN, a univariate time series foundation model based on linear Recurrent Neural Networks (RNNs) pre-trained exclusively on synthetic data. The model uses a GatedDeltaProduct architecture with state-weaving for fully parallelizable training across sequence lengths, eliminating the need for windowing or summarization techniques while maintaining robust temporal state-tracking. Our comprehensive synthetic data pipeline unifies diverse generators, including stochastic differential equations, Gaussian processes, and audio synthesis, with novel augmentations. In zero-shot evaluations on the Gift-Eval, fev-bench and Chronos-ZS benchmarks, TempoPFN achieves top-tier competitive performance, surpassing the majority of models trained on real-world data, while leveraging fully parallelizable training and inference. We open-source our complete data generation pipeline and training code, providing a reproducible foundation for future research.

cs.LG · cs.AI · stat.ML

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arXiv ↗PDF ↗
版本更新 · v4arXiv:2506.16791Google Research

TabArena: A Living Benchmark for Machine Learning on Tabular Data

Nick Erickson, Lennart Purucker, Andrej Tschalzev, David Holzmüller, Prateek Mutalik Desai, David Salinas, Frank Hutter

原文摘要

With the growing popularity of deep learning and foundation models for tabular data, the need for standardized and reliable benchmarks is higher than ever. However, current benchmarks are static. Their design is not updated even if flaws are discovered, model versions are updated, or new models are released. To address this, we introduce TabArena, the first continuously maintained living tabular benchmarking system. To launch TabArena, we manually curate a representative collection of datasets and well-implemented models, conduct a large-scale benchmarking study to initialize a public leaderboard, and assemble a team of experienced maintainers. Our results highlight the influence of validation method and ensembling of hyperparameter configurations to benchmark models at their full potential. While gradient-boosted trees are still strong contenders on practical tabular datasets, we observe that deep learning methods have caught up under larger time budgets with ensembling. At the same time, foundation models excel on smaller datasets. Finally, we show that ensembles across models advance the state-of-the-art in tabular machine learning. We observe that some deep learning models are overrepresented in cross-model ensembles due to validation set overfitting, and we encourage model developers to address this issue. We launch TabArena with a public leaderboard, reproducible code, and maintenance protocols to create a living benchmark available at https://tabarena.ai.

cs.LG · cs.AI

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arXiv ↗PDF ↗
版本更新 · v6arXiv:2207.01848Google Research

TabPFN: A Transformer That Solves Small Tabular Classification Problems in a Second

Noah Hollmann, Samuel Müller, Katharina Eggensperger, Frank Hutter

原文摘要

We present TabPFN, a trained Transformer that can do supervised classification for small tabular datasets in less than a second, needs no hyperparameter tuning and is competitive with state-of-the-art classification methods. TabPFN performs in-context learning (ICL), it learns to make predictions using sequences of labeled examples (x, f(x)) given in the input, without requiring further parameter updates. TabPFN is fully entailed in the weights of our network, which accepts training and test samples as a set-valued input and yields predictions for the entire test set in a single forward pass. TabPFN is a Prior-Data Fitted Network (PFN) and is trained offline once, to approximate Bayesian inference on synthetic datasets drawn from our prior. This prior incorporates ideas from causal reasoning: It entails a large space of structural causal models with a preference for simple structures. On the 18 datasets in the OpenML-CC18 suite that contain up to 1 000 training data points, up to 100 purely numerical features without missing values, and up to 10 classes, we show that our method clearly outperforms boosted trees and performs on par with complex state-of-the-art AutoML systems with up to 230$\times$ speedup. This increases to a 5 700$\times$ speedup when using a GPU. We also validate these results on an additional 67 small numerical datasets from OpenML. We provide all our code, the trained TabPFN, an interactive browser demo and a Colab notebook at https://github.com/automl/TabPFN.

cs.LG · stat.ML

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arXiv ↗PDF ↗
版本更新 · v3arXiv:1711.05101Google Research

Decoupled Weight Decay Regularization

Ilya Loshchilov, Frank Hutter

原文摘要

L$_2$ regularization and weight decay regularization are equivalent for standard stochastic gradient descent (when rescaled by the learning rate), but as we demonstrate this is \emph{not} the case for adaptive gradient algorithms, such as Adam. While common implementations of these algorithms employ L$_2$ regularization (often calling it "weight decay" in what may be misleading due to the inequivalence we expose), we propose a simple modification to recover the original formulation of weight decay regularization by \emph{decoupling} the weight decay from the optimization steps taken w.r.t. the loss function. We provide empirical evidence that our proposed modification (i) decouples the optimal choice of weight decay factor from the setting of the learning rate for both standard SGD and Adam and (ii) substantially improves Adam's generalization performance, allowing it to compete with SGD with momentum on image classification datasets (on which it was previously typically outperformed by the latter). Our proposed decoupled weight decay has already been adopted by many researchers, and the community has implemented it in TensorFlow and PyTorch; the complete source code for our experiments is available at https://github.com/loshchil/AdamW-and-SGDW

cs.LG · cs.NE · math.OC

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arXiv ↗PDF ↗