arXiv subjects

Barnabás Póczos

Publications and source records attributed to Barnabás Póczos.

At least 19 recordsLinked to original sources

arXiv2026

Bayesian Optimization with Rich Auxiliary Information via LLMs

Bayesian Optimization (BO) is widely used for optimizing expensive black-box functions, yet it typically reduces each expensive experiment to an input and its objective value, discarding much of the information the experiment produces. Such auxiliary information can include training curves in hyperparameter optimization, expert notes and images in scientific experimentation, or known facts about the specific optimization problem. Leveraging the ability of large language models (LLMs) to process diverse and unstructured information, we introduce two methods: AuxBO-Evolve, which uses auxiliary information to evolve beliefs over the location of the optimum, and AuxBO-Vicinity, which uses it to locally guide the acquisition function. Across synthetic tasks, hyperparameter optimization benchmarks, and a nuclear fusion task with unstructured scientist-written logs, our methods consistently improve optimization performance and outperform standard BO and existing LLM-based approaches. We further find that LLMs provide more effective probabilistic guidance when modeling likely maximizer locations rather than objective values pointwise. Overall, our results demonstrate that exploiting rich information beyond standard $(\mathbf{x}, y)$ interactions can substantially improve BO performance.

cs.LG↗

arXiv2026

Sparse Priors for Efficient Distribution Learning

Despite the widespread use and success of generative AI techniques today, theoretical guarantees on learning a distribution supported in $d$ dimensions from $n$ samples degrade as $O(n^{-1/Θ(d)})$, though shown to be minimax optimal. We hypothesize that present bounds are too pessimistic because smoothness assumptions are not enough to capture the structure of distributions that often appear in real applications. Consequently, we introduce the class of sparse priors and define the "Sparse Dimension" as a measure of sparsity of a prior over the space of all distributions. We show that distribution learning under a $k$-sparse prior achieves a Bayesian risk lower bound of $Ω(\sqrt{k/n})$ under common distance metrics, and show a matching (up to logarithmic terms asymptotically in $n,k$) upper bound for the TV distance under mild additional assumptions. We show the statistical equivalence of distribution learning and learning to sample in the Bayesian setting so that our results apply to learning to sample as well. While $k$ can still depend on the dimension $d$, or a notion of intrinsic dimension, our results show that learning under an appropriate prior overcomes the curse of dimensionality with respect to the dependence on $n$.

cs.LG↗

arXiv2026

Generalization Guarantees on Data-Driven Tuning of Gradient Descent with Langevin Updates

We study learning to learn through the lens of hyperparameter tuning. We propose the Langevin Gradient Descent Algorithm (LGD), which approximates the mean of the posterior distribution defined by the loss function and regularizer of a regression task with convex objective. For classification tasks, the LGD algorithm estimates the posterior probabilities of each class on the test set. We prove the existence of an optimal hyperparameter configuration for which the LGD algorithm achieves the Bayes' optimal solution for squared loss on regression tasks, and for which LGD closely approximates the posterior probabilities for well-specified classification tasks. Subsequently, we study generalization guarantees on meta learning optimal hyperparameters for the LGD algorithm from a given set of tasks in the data-driven setting. For a number of parameters $d$ and hyperparameter dimension $h$, we show a pseudo-dimension bound of $O(dh)$, up to logarithmic terms under mild assumptions on LGD. This matches the dependence of the bounds on number of parameters obtained in prior work for linear regression using the elastic net, which only allows for $h=2$ hyperparameters, and extends their bounds to regression on convex loss. Compared to bounds on regularized logistic regression that allow for only $h=1$ hyperparameter, our bounds improve greatly on the dependence on samples per task at the cost of worse dependence on the number of parameters by accounting for hardware-aware procedures. Finally, we show empirical evidence of the success of LGD and the meta learning procedure for few-shot learning on linear and logistic regression using synthetically created datasets.

cs.LG↗

arXiv2025

Reconstructing Galaxy Cluster Mass Maps using Score-based Generative Modeling

We present a novel approach to reconstruct gas and dark matter projected density maps of galaxy clusters using score-based generative modeling. Our diffusion model takes in mock SZ and X-ray images as conditional inputs, and generates realizations of corresponding gas and dark matter maps by sampling from a learned data posterior. We train and validate the performance of our model by using mock data from a cosmological simulation. The model accurately reconstructs both the mean and spread of the radial density profiles in the spatial domain, indicating that the model is able to distinguish between clusters of different mass sizes. In the spectral domain, the model achieves close-to-unity values for the bias and cross-correlation coefficients, indicating that the model can accurately probe cluster structures on both large and small scales. Our experiments demonstrate the ability of score models to learn a strong, nonlinear, and unbiased mapping between input observables and fundamental density distributions of galaxy clusters. These diffusion models can be further fine-tuned and generalized to not only take in additional observables as inputs, but also real observations and predict unknown density distributions of galaxy clusters.

astro-ph.CO↗

arXiv2025

Greener GRASS: Enhancing GNNs with Encoding, Rewiring, and Attention

Graph Neural Networks (GNNs) have become important tools for machine learning on graph-structured data. In this paper, we explore the synergistic combination of graph encoding, graph rewiring, and graph attention, by introducing Graph Attention with Stochastic Structures (GRASS), a novel GNN architecture. GRASS utilizes relative random walk probabilities (RRWP) encoding and a novel decomposed variant (D-RRWP) to efficiently capture structural information. It rewires the input graph by superimposing a random regular graph to enhance long-range information propagation. It also employs a novel additive attention mechanism tailored for graph-structured data. Our empirical evaluations demonstrate that GRASS achieves state-of-the-art performance on multiple benchmark datasets, including a 20.3% reduction in mean absolute error on the ZINC dataset.

cs.LG↗

arXiv2025

Chemistry-Inspired Diffusion with Non-Differentiable Guidance

Recent advances in diffusion models have shown remarkable potential in the conditional generation of novel molecules. These models can be guided in two ways: (i) explicitly, through additional features representing the condition, or (ii) implicitly, using a property predictor. However, training property predictors or conditional diffusion models requires an abundance of labeled data and is inherently challenging in real-world applications. We propose a novel approach that attenuates the limitations of acquiring large labeled datasets by leveraging domain knowledge from quantum chemistry as a non-differentiable oracle to guide an unconditional diffusion model. Instead of relying on neural networks, the oracle provides accurate guidance in the form of estimated gradients, allowing the diffusion process to sample from a conditional distribution specified by quantum chemistry. We show that this results in more precise conditional generation of novel and stable molecular structures. Our experiments demonstrate that our method: (1) significantly reduces atomic forces, enhancing the validity of generated molecules when used for stability optimization; (2) is compatible with both explicit and implicit guidance in diffusion models, enabling joint optimization of molecular properties and stability; and (3) generalizes effectively to molecular optimization tasks beyond stability optimization.

cs.LG↗

arXiv2024

Recovering Time-Varying Networks From Single-Cell Data

Gene regulation is a dynamic process that underlies all aspects of human development, disease response, and other key biological processes. The reconstruction of temporal gene regulatory networks has conventionally relied on regression analysis, graphical models, or other types of relevance networks. With the large increase in time series single-cell data, new approaches are needed to address the unique scale and nature of this data for reconstructing such networks. Here, we develop a deep neural network, Marlene, to infer dynamic graphs from time series single-cell gene expression data. Marlene constructs directed gene networks using a self-attention mechanism where the weights evolve over time using recurrent units. By employing meta learning, the model is able to recover accurate temporal networks even for rare cell types. In addition, Marlene can identify gene interactions relevant to specific biological responses, including COVID-19 immune response, fibrosis, and aging.

q-bio.QM↗

arXiv2024

GraphBPE: Molecular Graphs Meet Byte-Pair Encoding

With the increasing attention to molecular machine learning, various innovations have been made in designing better models or proposing more comprehensive benchmarks. However, less is studied on the data preprocessing schedule for molecular graphs, where a different view of the molecular graph could potentially boost the model's performance. Inspired by the Byte-Pair Encoding (BPE) algorithm, a subword tokenization method popularly adopted in Natural Language Processing, we propose GraphBPE, which tokenizes a molecular graph into different substructures and acts as a preprocessing schedule independent of the model architectures. Our experiments on 3 graph-level classification and 3 graph-level regression datasets show that data preprocessing could boost the performance of models for molecular graphs, and GraphBPE is effective for small classification datasets and it performs on par with other tokenization methods across different model architectures.

cs.LG↗

arXiv2023

SciFix: Outperforming GPT3 on Scientific Factual Error Correction

Due to the prohibitively high cost of creating error correction datasets, most Factual Claim Correction methods rely on a powerful verification model to guide the correction process. This leads to a significant drop in performance in domains like scientific claims, where good verification models do not always exist. In this work, we introduce SciFix, a scientific claim correction system that does not require a verifier but can outperform existing methods by a considerable margin -- achieving correction accuracy of 84% on the SciFact dataset, 77% on SciFact-Open and 72% on the CovidFact dataset, compared to next best accuracies of 7%, 5%, and 15% on the same datasets respectively. Our method leverages the power of prompting with LLMs during training to create a richly annotated dataset that can be used for fully supervised training and regularization. We additionally use a claim-aware decoding procedure to improve the quality of corrected claims. Our method outperforms the very LLM that was used to generate the annotated dataset -- with Few-Shot Prompting on GPT3.5 achieving 58%, 61%, and 64% on the respective datasets, a consistently lower correction accuracy, despite using nearly 800 times as many parameters as our model.

cs.CL↗

arXiv2022

On the Algorithmic Stability and Generalization of Adaptive Optimization Methods

Despite their popularity in deep learning and machine learning in general, the theoretical properties of adaptive optimizers such as Adagrad, RMSProp, Adam or AdamW are not yet fully understood. In this paper, we develop a novel framework to study the stability and generalization of these optimization methods. Based on this framework, we show provable guarantees about such properties that depend heavily on a single parameter $β_2$. Our empirical experiments support our claims and provide practical insights into the stability and generalization properties of adaptive optimization methods.

cs.LG↗

arXiv2021

Coarse-to-Fine Curriculum Learning

When faced with learning challenging new tasks, humans often follow sequences of steps that allow them to incrementally build up the necessary skills for performing these new tasks. However, in machine learning, models are most often trained to solve the target tasks directly.Inspired by human learning, we propose a novel curriculum learning approach which decomposes challenging tasks into sequences of easier intermediate goals that are used to pre-train a model before tackling the target task. We focus on classification tasks, and design the intermediate tasks using an automatically constructed label hierarchy. We train the model at each level of the hierarchy, from coarse labels to fine labels, transferring acquired knowledge across these levels. For instance, the model will first learn to distinguish animals from objects, and then use this acquired knowledge when learning to classify among more fine-grained classes such as cat, dog, car, and truck. Most existing curriculum learning algorithms for supervised learning consist of scheduling the order in which the training examples are presented to the model. In contrast, our approach focuses on the output space of the model. We evaluate our method on several established datasets and show significant performance gains especially on classification problems with many labels. We also evaluate on a new synthetic dataset which allows us to study multiple aspects of our method.

cs.AI↗

arXiv2021

Re-TACRED: Addressing Shortcomings of the TACRED Dataset

TACRED is one of the largest and most widely used sentence-level relation extraction datasets. Proposed models that are evaluated using this dataset consistently set new state-of-the-art performance. However, they still exhibit large error rates despite leveraging external knowledge and unsupervised pretraining on large text corpora. A recent study suggested that this may be due to poor dataset quality. The study observed that over 50% of the most challenging sentences from the development and test sets are incorrectly labeled and account for an average drop of 8% f1-score in model performance. However, this study was limited to a small biased sample of 5k (out of a total of 106k) sentences, substantially restricting the generalizability and broader implications of its findings. In this paper, we address these shortcomings by: (i) performing a comprehensive study over the whole TACRED dataset, (ii) proposing an improved crowdsourcing strategy and deploying it to re-annotate the whole dataset, and (iii) performing a thorough analysis to understand how correcting the TACRED annotations affects previously published results. After verification, we observed that 23.9% of TACRED labels are incorrect. Moreover, evaluating several models on our revised dataset yields an average f1-score improvement of 14.3% and helps uncover significant relationships between the different models (rather than simply offsetting or scaling their scores by a constant factor). Finally, aside from our analysis we also release Re-TACRED, a new completely re-annotated version of the TACRED dataset that can be used to perform reliable evaluation of relation extraction models.

cs.CL↗

arXiv2021

StylePTB: A Compositional Benchmark for Fine-grained Controllable Text Style Transfer

Text style transfer aims to controllably generate text with targeted stylistic changes while maintaining core meaning from the source sentence constant. Many of the existing style transfer benchmarks primarily focus on individual high-level semantic changes (e.g. positive to negative), which enable controllability at a high level but do not offer fine-grained control involving sentence structure, emphasis, and content of the sentence. In this paper, we introduce a large-scale benchmark, StylePTB, with (1) paired sentences undergoing 21 fine-grained stylistic changes spanning atomic lexical, syntactic, semantic, and thematic transfers of text, as well as (2) compositions of multiple transfers which allow modeling of fine-grained stylistic changes as building blocks for more complex, high-level transfers. By benchmarking existing methods on StylePTB, we find that they struggle to model fine-grained changes and have an even more difficult time composing multiple styles. As a result, StylePTB brings novel challenges that we hope will encourage future research in controllable text style transfer, compositional models, and learning disentangled representations. Solving these challenges would present important steps towards controllable text generation.

cs.CL↗

arXiv2021

Kernels on Sample Sets via Nonparametric Divergence Estimates

Most machine learning algorithms, such as classification or regression, treat the individual data point as the object of interest. Here we consider extending machine learning algorithms to operate on groups of data points. We suggest treating a group of data points as an i.i.d. sample set from an underlying feature distribution for that group. Our approach employs kernel machines with a kernel on i.i.d. sample sets of vectors. We define certain kernel functions on pairs of distributions, and then use a nonparametric estimator to consistently estimate those functions based on sample sets. The projection of the estimated Gram matrix to the cone of symmetric positive semi-definite matrices enables us to use kernel machines for classification, regression, anomaly detection, and low-dimensional embedding in the space of distributions. We present several numerical experiments both on real and simulated datasets to demonstrate the advantages of our new approach.

cs.LG↗

arXiv2021

Linear-time Learning on Distributions with Approximate Kernel Embeddings

Many interesting machine learning problems are best posed by considering instances that are distributions, or sample sets drawn from distributions. Previous work devoted to machine learning tasks with distributional inputs has done so through pairwise kernel evaluations between pdfs (or sample sets). While such an approach is fine for smaller datasets, the computation of an $N \times N$ Gram matrix is prohibitive in large datasets. Recent scalable estimators that work over pdfs have done so only with kernels that use Euclidean metrics, like the $L_2$ distance. However, there are a myriad of other useful metrics available, such as total variation, Hellinger distance, and the Jensen-Shannon divergence. This work develops the first random features for pdfs whose dot product approximates kernels using these non-Euclidean metrics, allowing estimators using such kernels to scale to large datasets by working in a primal space, without computing large Gram matrices. We provide an analysis of the approximation error in using our proposed random features and show empirically the quality of our approximation both in estimating a Gram matrix and in solving learning tasks in real-world and synthetic data.

stat.ML↗

arXiv2021

Deep Mean Maps

The use of distributions and high-level features from deep architecture has become commonplace in modern computer vision. Both of these methodologies have separately achieved a great deal of success in many computer vision tasks. However, there has been little work attempting to leverage the power of these to methodologies jointly. To this end, this paper presents the Deep Mean Maps (DMMs) framework, a novel family of methods to non-parametrically represent distributions of features in convolutional neural network models. DMMs are able to both classify images using the distribution of top-level features, and to tune the top-level features for performing this task. We show how to implement DMMs using a special mean map layer composed of typical CNN operations, making both forward and backward propagation simple. We illustrate the efficacy of DMMs at analyzing distributional patterns in image data in a synthetic data experiment. We also show that we extending existing deep architectures with DMMs improves the performance of existing CNNs on several challenging real-world datasets.

stat.ML↗

arXiv2020

Improving Relation Extraction by Leveraging Knowledge Graph Link Prediction

Relation extraction (RE) aims to predict a relation between a subject and an object in a sentence, while knowledge graph link prediction (KGLP) aims to predict a set of objects, O, given a subject and a relation from a knowledge graph. These two problems are closely related as their respective objectives are intertwined: given a sentence containing a subject and an object o, a RE model predicts a relation that can then be used by a KGLP model together with the subject, to predict a set of objects O. Thus, we expect object o to be in set O. In this paper, we leverage this insight by proposing a multi-task learning approach that improves the performance of RE models by jointly training on RE and KGLP tasks. We illustrate the generality of our approach by applying it on several existing RE models and empirically demonstrate how it helps them achieve consistent performance gains.

cs.CL↗

arXiv2020

Efficient Meta Lifelong-Learning with Limited Memory

Current natural language processing models work well on a single task, yet they often fail to continuously learn new tasks without forgetting previous ones as they are re-trained throughout their lifetime, a challenge known as lifelong learning. State-of-the-art lifelong language learning methods store past examples in episodic memory and replay them at both training and inference time. However, as we show later in our experiments, there are three significant impediments: (1) needing unrealistically large memory module to achieve good performance, (2) suffering from negative transfer, (3) requiring multiple local adaptation steps for each test example that significantly slows down the inference speed. In this paper, we identify three common principles of lifelong learning methods and propose an efficient meta-lifelong framework that combines them in a synergistic fashion. To achieve sample efficiency, our method trains the model in a manner that it learns a better initialization for local adaptation. Extensive experiments on text classification and question answering benchmarks demonstrate the effectiveness of our framework by achieving state-of-the-art performance using merely 1% memory size and narrowing the gap with multi-task learning. We further show that our method alleviates both catastrophic forgetting and negative transfer at the same time.

cs.CL↗