Anthony Caterini

Junwei Ma, Valentin Thomas, Guangwei Yu et al. · mila

Foundation models have revolutionized tasks in computer vision and natural language processing. However, in the realm of tabular data, tree-based models like XGBoost continue to dominate. TabPFN, a transformer model tailored for tabular data, mirrors recent foundation models in its exceptional in-context learning capability, being competitive with XGBoost's performance without the need for task-specific training or hyperparameter tuning. Despite its promise, TabPFN's applicability is hindered by its data size constraint, limiting its use in real-world scenarios. To address this, we present in-context data distillation (ICD), a novel methodology that effectively eliminates these constraints by optimizing TabPFN's context. ICD efficiently enables TabPFN to handle significantly larger datasets with a fixed memory budget, improving TabPFN's quadratic memory complexity but at the cost of a linear number of tuning steps. Notably, TabPFN, enhanced with ICD, demonstrates very strong performance against established tree-based models and modern deep learning methods on 48 large tabular datasets from OpenML.

Junwei Ma, Apoorv Dankar, George Stein et al.

Advances in deep generative modelling have not translated well to tabular data. We argue that this is caused by a mismatch in structure between popular generative models and discriminative models of tabular data. We thus devise a technique to turn TabPFN -- a highly performant transformer initially designed for in-context discriminative tabular tasks -- into an energy-based generative model, which we dub TabPFGen. This novel framework leverages the pre-trained TabPFN as part of the energy function and does not require any additional training or hyperparameter tuning, thus inheriting TabPFN's in-context learning capability. We can sample from TabPFGen analogously to other energy-based models. We demonstrate strong results on standard generative modelling tasks, including data augmentation, class-balancing, and imputation, unlocking a new frontier of tabular data generation.

Valentin Thomas, Junwei Ma, Rasa Hosseinzadeh et al.

Tabular data is a pervasive modality spanning a wide range of domains, and the inherent diversity poses a considerable challenge for deep learning. Recent advancements using transformer-based in-context learning have shown promise on smaller and less complex datasets, but have struggled to scale to larger and more complex ones. To address this limitation, we propose a combination of retrieval and fine-tuning: we can adapt the transformer to a local subset of the data by collecting nearest neighbours, and then perform task-specific fine-tuning with this retrieved set of neighbours in context. Using TabPFN as the base model -- currently the best tabular in-context learner -- and applying our retrieval and fine-tuning scheme on top results in what we call a locally-calibrated PFN, or LoCalPFN. We conduct extensive evaluation on 95 datasets curated by TabZilla from OpenML, upon which we establish a new state-of-the-art with LoCalPFN -- even with respect to tuned tree-based models. Notably, we show a significant boost in performance compared to the base in-context model, demonstrating the efficacy of our approach and advancing the frontier of deep learning in tabular data.

Anthony Caterini, Rob Cornish, Dino Sejdinovic et al.

Continuously-indexed flows (CIFs) have recently achieved improvements over baseline normalizing flows on a variety of density estimation tasks. CIFs do not possess a closed-form marginal density, and so, unlike standard flows, cannot be plugged in directly to a variational inference (VI) scheme in order to produce a more expressive family of approximate posteriors. However, we show here how CIFs can be used as part of an auxiliary VI scheme to formulate and train expressive posterior approximations in a natural way. We exploit the conditional independence structure of multi-layer CIFs to build the required auxiliary inference models, which we show empirically yield low-variance estimators of the model evidence. We then demonstrate the advantages of CIFs over baseline flows in VI problems when the posterior distribution of interest possesses a complicated topology, obtaining improved results in both the Bayesian inference and surrogate maximum likelihood settings.

Duncan Watson-Parris, Samuel Sutherland, Matthew Christensen et al.

One of the most pressing questions in climate science is that of the effect of anthropogenic aerosol on the Earth's energy balance. Aerosols provide the `seeds' on which cloud droplets form, and changes in the amount of aerosol available to a cloud can change its brightness and other physical properties such as optical thickness and spatial extent. Clouds play a critical role in moderating global temperatures and small perturbations can lead to significant amounts of cooling or warming. Uncertainty in this effect is so large it is not currently known if it is negligible, or provides a large enough cooling to largely negate present-day warming by CO2. This work uses deep convolutional neural networks to look for two particular perturbations in clouds due to anthropogenic aerosol and assess their properties and prevalence, providing valuable insights into their climatic effects.

Anthony Caterini, Dong Eui Chang

Deep Neural Networks (DNNs) have become very popular for prediction in many areas. Their strength is in representation with a high number of parameters that are commonly learned via gradient descent or similar optimization methods. However, the representation is non-standardized, and the gradient calculation methods are often performed using component-based approaches that break parameters down into scalar units, instead of considering the parameters as whole entities. In this work, these problems are addressed. Standard notation is used to represent DNNs in a compact framework. Gradients of DNN loss functions are calculated directly over the inner product space on which the parameters are defined. This framework is general and is applied to two common network types: the Multilayer Perceptron and the Deep Autoencoder.

Manda Winlaw, Michael B. Hynes, Anthony Caterini et al.

Collaborative filtering algorithms are important building blocks in many practical recommendation systems. For example, many large-scale data processing environments include collaborative filtering models for which the Alternating Least Squares (ALS) algorithm is used to compute latent factor matrix decompositions. In this paper, we propose an approach to accelerate the convergence of parallel ALS-based optimization methods for collaborative filtering using a nonlinear conjugate gradient (NCG) wrapper around the ALS iterations. We also provide a parallel implementation of the accelerated ALS-NCG algorithm in the Apache Spark distributed data processing environment, and an efficient line search technique as part of the ALS-NCG implementation that requires only one pass over the data on distributed datasets. In serial numerical experiments on a linux workstation and parallel numerical experiments on a 16 node cluster with 256 computing cores, we demonstrate that the combined ALS-NCG method requires many fewer iterations and less time than standalone ALS to reach movie rankings with high accuracy on the MovieLens 20M dataset. In parallel, ALS-NCG can achieve an acceleration factor of 4 or greater in clock time when an accurate solution is desired; furthermore, the acceleration factor increases as greater numerical precision is required in the solution. In addition, the NCG acceleration mechanism is efficient in parallel and scales linearly with problem size on synthetic datasets with up to nearly 1 billion ratings. The acceleration mechanism is general and may also be applicable to other optimization methods for collaborative filtering.