Prior-Fitted Networks (PFNs) have recently been proposed to efficiently perform tabular classification tasks. Although they achieve good performance on small datasets, they encounter limitations with larger datasets. These limitations include significant memory consumption and increased computational complexity, primarily due to the impracticality of incorporating all training samples as inputs within these networks. To address these challenges, we investigate the fitting assumption for PFNs and input samples. Building on this understanding, we propose \textit{BoostPFN} designed to enhance the performance of these networks, especially for large-scale datasets. We also theoretically validate the convergence of BoostPFN and our empirical results demonstrate that the BoostPFN method can outperform standard PFNs with the same size of training samples in large datasets and achieve a significant acceleration in training times compared to other established baselines in the field, including widely-used Gradient Boosting Decision Trees (GBDTs), deep learning methods and AutoML systems. High performance is maintained for up to 50x of the pre-training size of PFNs, substantially extending the limit of training samples. Through this work, we address the challenges of efficiently handling large datasets via PFN-based models, paving the way for faster and more effective tabular data classification training and prediction process. Code is available at Github.

How can we identify groups of primate individuals which could be conjectured to drive social structure? To address this question, one of us has collected a time series of data for social interactions between chimpanzees. Here we use a network representation, leading to the task of combining these data into a time series of a single weighted network per time stamp, where different proximities should be given different weights reflecting their relative importance. We optimize these proximity-type weights in a principled way, using an innovative loss function which rewards structural consistency across time. The approach is empirically validated by carefully designed synthetic data. Using statistical tests, we provide a way of identifying groups of individuals that stay related for a significant length of time. Applying the approach to the chimpanzee data set, we detect cliques in the animal social network time series, which can be validated by real-world intuition from prior research and qualitative observations by chimpanzee experts.

Crafting effective features is a crucial yet labor-intensive and domain-specific task within machine learning pipelines. Fortunately, recent advancements in Large Language Models (LLMs) have shown promise in automating various data science tasks, including feature engineering. But despite this potential, evaluations thus far are primarily based on the end performance of a complete ML pipeline, providing limited insight into precisely how LLMs behave relative to human experts in feature engineering. To address this gap, we propose ELF-Gym, a framework for Evaluating LLM-generated Features. We curated a new dataset from historical Kaggle competitions, including 251 "golden" features used by top-performing teams. ELF-Gym then quantitatively evaluates LLM-generated features by measuring their impact on downstream model performance as well as their alignment with expert-crafted features through semantic and functional similarity assessments. This approach provides a more comprehensive evaluation of disparities between LLMs and human experts, while offering valuable insights into specific areas where LLMs may have room for improvement. For example, using ELF-Gym we empirically demonstrate that, in the best-case scenario, LLMs can semantically capture approximately 56% of the golden features, but at the more demanding implementation level this overlap drops to 13%. Moreover, in other cases LLMs may fail completely, particularly on datasets that require complex features, indicating broad potential pathways for improvement.

Large language models in the past have typically relied on some form of reinforcement learning with human feedback (RLHF) to better align model responses with human preferences. However, because of oft-observed instabilities when implementing these RLHF pipelines, various reparameterization techniques have recently been introduced to sidestep the need for separately learning an RL reward model. Instead, directly fine-tuning for human preferences is achieved via the minimization of a single closed-form training objective, a process originally referred to as direct preference optimization (DPO) and followed by several notable descendants. Although effective in certain real-world settings, we introduce new evaluation criteria that serve to highlight unresolved shortcomings in the ability of existing DPO methods to interpolate between a pre-trained reference model and empirical measures of human preferences, as well as unavoidable trade-offs in how low- and high-quality responses are regularized and constraints are handled. Our insights then motivate an alternative DPO-like loss that provably mitigates these limitations. Empirical results serve to corroborate notable aspects of our analyses.

Although RDBs store vast amounts of rich, informative data spread across interconnected tables, the progress of predictive machine learning models as applied to such tasks arguably falls well behind advances in other domains such as computer vision or natural language processing. This deficit stems, at least in part, from the lack of established/public RDB benchmarks as needed for training and evaluation purposes. As a result, related model development thus far often defaults to tabular approaches trained on ubiquitous single-table benchmarks, or on the relational side, graph-based alternatives such as GNNs applied to a completely different set of graph datasets devoid of tabular characteristics. To more precisely target RDBs lying at the nexus of these two complementary regimes, we explore a broad class of baseline models predicated on: (i) converting multi-table datasets into graphs using various strategies equipped with efficient subsampling, while preserving tabular characteristics; and (ii) trainable models with well-matched inductive biases that output predictions based on these input subgraphs. Then, to address the dearth of suitable public benchmarks and reduce siloed comparisons, we assemble a diverse collection of (i) large-scale RDB datasets and (ii) coincident predictive tasks. From a delivery standpoint, we operationalize the above four dimensions (4D) of exploration within a unified, scalable open-source toolbox called 4DBInfer. We conclude by presenting evaluations using 4DBInfer, the results of which highlight the importance of considering each such dimension in the design of RDB predictive models, as well as the limitations of more naive approaches such as simply joining adjacent tables. Our source code is released at https://github.com/awslabs/multi-table-benchmark .

Relational databases are extensively utilized in a variety of modern information system applications, and they always carry valuable data patterns. There are a huge number of data mining or machine learning tasks conducted on relational databases. However, it is worth noting that there are limited machine learning models specifically designed for relational databases, as most models are primarily tailored for single table settings. Consequently, the prevalent approach for training machine learning models on data stored in relational databases involves performing feature engineering to merge the data from multiple tables into a single table and subsequently applying single table models. This approach not only requires significant effort in feature engineering but also destroys the inherent relational structure present in the data. To address these challenges, we propose a novel framework called Graph-based Feature Synthesis (GFS). GFS formulates the relational database as a heterogeneous graph, thereby preserving the relational structure within the data. By leveraging the inductive bias from single table models, GFS effectively captures the intricate relationships inherent in each table. Additionally, the whole framework eliminates the need for manual feature engineering. In the extensive experiment over four real-world multi-table relational databases, GFS outperforms previous methods designed for relational databases, demonstrating its superior performance.

Among the many variants of graph neural network (GNN) architectures capable of modeling data with cross-instance relations, an important subclass involves layers designed such that the forward pass iteratively reduces a graph-regularized energy function of interest. In this way, node embeddings produced at the output layer dually serve as both predictive features for solving downstream tasks (e.g., node classification) and energy function minimizers that inherit desirable inductive biases and interpretability. However, scaling GNN architectures constructed in this way remains challenging, in part because the convergence of the forward pass may involve models with considerable depth. To tackle this limitation, we propose a sampling-based energy function and scalable GNN layers that iteratively reduce it, guided by convergence guarantees in certain settings. We also instantiate a full GNN architecture based on these designs, and the model achieves competitive accuracy and scalability when applied to the largest publicly-available node classification benchmark exceeding 1TB in size.

Graph neural networks (GNNs) for link prediction can loosely be divided into two broad categories. First, \emph{node-wise} architectures pre-compute individual embeddings for each node that are later combined by a simple decoder to make predictions. While extremely efficient at inference time (since node embeddings are only computed once and repeatedly reused), model expressiveness is limited such that isomorphic nodes contributing to candidate edges may not be distinguishable, compromising accuracy. In contrast, \emph{edge-wise} methods rely on the formation of edge-specific subgraph embeddings to enrich the representation of pair-wise relationships, disambiguating isomorphic nodes to improve accuracy, but with the cost of increased model complexity. To better navigate this trade-off, we propose a novel GNN architecture whereby the \emph{forward pass} explicitly depends on \emph{both} positive (as is typical) and negative (unique to our approach) edges to inform more flexible, yet still cheap node-wise embeddings. This is achieved by recasting the embeddings themselves as minimizers of a forward-pass-specific energy function (distinct from the actual training loss) that favors separation of positive and negative samples. As demonstrated by extensive empirical evaluations, the resulting architecture retains the inference speed of node-wise models, while producing competitive accuracy with edge-wise alternatives.

The angular synchronization problem aims to accurately estimate (up to a constant additive phase) a set of unknown angles $\theta_1, \dots, \theta_n\in[0, 2\pi)$ from $m$ noisy measurements of their offsets $\theta_i-\theta_j \;\mbox{mod} \; 2\pi.$ Applications include, for example, sensor network localization, phase retrieval, and distributed clock synchronization. An extension of the problem to the heterogeneous setting (dubbed $k$-synchronization) is to estimate $k$ groups of angles simultaneously, given noisy observations (with unknown group assignment) from each group. Existing methods for angular synchronization usually perform poorly in high-noise regimes, which are common in applications. In this paper, we leverage neural networks for the angular synchronization problem, and its heterogeneous extension, by proposing GNNSync, a theoretically-grounded end-to-end trainable framework using directed graph neural networks. In addition, new loss functions are devised to encode synchronization objectives. Experimental results on extensive data sets demonstrate that GNNSync attains competitive, and often superior, performance against a comprehensive set of baselines for the angular synchronization problem and its extension, validating the robustness of GNNSync even at high noise levels.

A long-standing goal in deep learning has been to characterize the learning behavior of black-box models in a more interpretable manner. For graph neural networks (GNNs), considerable advances have been made in formalizing what functions they can represent, however it remains less clear whether and how GNNs learn desired functions during the optimization process. To fill this critical gap, we study the learning dynamics of GNNs in function space via the analytic framework of overparameterization. In particular, we find that the seemingly complicated training process of GNNs can be re-cast into a more familiar label propagation framework, due to the graph inductive bias implicit in this process. From this vantage point, we provide explanations for why the learned GNN functions successfully generalize and for their pathological behavior on heterophilic graphs, which are consistent with observations. Practically, sparsifying and implementing the learning dynamics lead to a minimalist semi-supervised learning algorithm with the efficiency of classic algorithms and the effectiveness of modern GNNs.