Neeratyoy Mallik

Neeratyoy Mallik, Edward Bergman, Carl Hvarfner et al.

Hyperparameters of Deep Learning (DL) pipelines are crucial for their downstream performance. While a large number of methods for Hyperparameter Optimization (HPO) have been developed, their incurred costs are often untenable for modern DL. Consequently, manual experimentation is still the most prevalent approach to optimize hyperparameters, relying on the researcher's intuition, domain knowledge, and cheap preliminary explorations. To resolve this misalignment between HPO algorithms and DL researchers, we propose PriorBand, an HPO algorithm tailored to DL, able to utilize both expert beliefs and cheap proxy tasks. Empirically, we demonstrate PriorBand's efficiency across a range of DL benchmarks and show its gains under informative expert input and robustness against poor expert beliefs

Anton Geburek, Neeratyoy Mallik, Danny Stoll et al.

The importance of tuning hyperparameters in Machine Learning (ML) and Deep Learning (DL) is established through empirical research and applications, evident from the increase in new hyperparameter optimization (HPO) algorithms and benchmarks steadily added by the community. However, current benchmarking practices using averaged performance across many datasets may obscure key differences between HPO methods, especially for pairwise comparisons. In this work, we apply Linear Mixed-Effect Models-based (LMEMs) significance testing for post-hoc analysis of HPO benchmarking runs. LMEMs allow flexible and expressive modeling on the entire experiment data, including information such as benchmark meta-features, offering deeper insights than current analysis practices. We demonstrate this through a case study on the PriorBand paper's experiment data to find insights not reported in the original work.

Neeratyoy Mallik, Maciej Janowski, Johannes Hog et al.

Model growth from a given checkpoint aims to accelerate training of a larger model, offering potential resource savings. Despite recent interest, warmstarting has seen limited practical adoption in large-scale training. We attribute this to two underexplored factors: (1) an overemphasis on preserving the smaller model's performance at initialization, which constrains operator design for new architectures, and (2) insufficient analysis of how growth interacts with hyperparameters and scaling behavior, compounded by inconsistent growth factors across the literature. We show that preserving the base model's initial post-growth performance is not necessary for strong final performance, and that simple, architecture-agnostic growth strategies can outperform more complex warmstarting operators. Crucially, we empirically identify an upper bound on the growth factor $g$ beyond which training from scratch is more efficient. We observe this across multiple ablation setups. Notably, this limit is also present, but unreported, in prior published results. Across our experiments on dense MLPs and dense language models, we find that a $2\times$ growth factor is the most reliable in yielding convergence speedups, with gains most pronounced under 20 tokens/parameter budgets and diminishing as budget increases. We fit scaling laws over these observations to provide predictive guidance for practitioners deciding when and how much to grow. Together, our analysis provides practical guidelines and empirical limits for model growth.

Katharina Eggensperger, Philipp Müller, Neeratyoy Mallik et al.

To achieve peak predictive performance, hyperparameter optimization (HPO) is a crucial component of machine learning and its applications. Over the last years, the number of efficient algorithms and tools for HPO grew substantially. At the same time, the community is still lacking realistic, diverse, computationally cheap, and standardized benchmarks. This is especially the case for multi-fidelity HPO methods. To close this gap, we propose HPOBench, which includes 7 existing and 5 new benchmark families, with a total of more than 100 multi-fidelity benchmark problems. HPOBench allows to run this extendable set of multi-fidelity HPO benchmarks in a reproducible way by isolating and packaging the individual benchmarks in containers. It also provides surrogate and tabular benchmarks for computationally affordable yet statistically sound evaluations. To demonstrate HPOBench's broad compatibility with various optimization tools, as well as its usefulness, we conduct an exemplary large-scale study evaluating 13 optimizers from 6 optimization tools. We provide HPOBench here: https://github.com/automl/HPOBench.

Matthias Feurer, Jan N. van Rijn, Arlind Kadra et al.

OpenML is an online platform for open science collaboration in machine learning, used to share datasets and results of machine learning experiments. In this paper we introduce OpenML-Python, a client API for Python, opening up the OpenML platform for a wide range of Python-based tools. It provides easy access to all datasets, tasks and experiments on OpenML from within Python. It also provides functionality to conduct machine learning experiments, upload the results to OpenML, and reproduce results which are stored on OpenML. Furthermore, it comes with a scikit-learn plugin and a plugin mechanism to easily integrate other machine learning libraries written in Python into the OpenML ecosystem. Source code and documentation is available at https://github.com/openml/openml-python/.

Herilalaina Rakotoarison, Steven Adriaensen, Neeratyoy Mallik et al.

With the increasing computational costs associated with deep learning, automated hyperparameter optimization methods, strongly relying on black-box Bayesian optimization (BO), face limitations. Freeze-thaw BO offers a promising grey-box alternative, strategically allocating scarce resources incrementally to different configurations. However, the frequent surrogate model updates inherent to this approach pose challenges for existing methods, requiring retraining or fine-tuning their neural network surrogates online, introducing overhead, instability, and hyper-hyperparameters. In this work, we propose FT-PFN, a novel surrogate for Freeze-thaw style BO. FT-PFN is a prior-data fitted network (PFN) that leverages the transformers' in-context learning ability to efficiently and reliably do Bayesian learning curve extrapolation in a single forward pass. Our empirical analysis across three benchmark suites shows that the predictions made by FT-PFN are more accurate and 10-100 times faster than those of the deep Gaussian process and deep ensemble surrogates used in previous work. Furthermore, we show that, when combined with our novel acquisition mechanism (MFPI-random), the resulting in-context freeze-thaw BO method (ifBO), yields new state-of-the-art performance in the same three families of deep learning HPO benchmarks considered in prior work.

Shuhei Watanabe, Neeratyoy Mallik, Edward Bergman et al.

While deep learning has celebrated many successes, its results often hinge on the meticulous selection of hyperparameters (HPs). However, the time-consuming nature of deep learning training makes HP optimization (HPO) a costly endeavor, slowing down the development of efficient HPO tools. While zero-cost benchmarks, which provide performance and runtime without actual training, offer a solution for non-parallel setups, they fall short in parallel setups as each worker must communicate its queried runtime to return its evaluation in the exact order. This work addresses this challenge by introducing a user-friendly Python package that facilitates efficient parallel HPO with zero-cost benchmarks. Our approach calculates the exact return order based on the information stored in file system, eliminating the need for long waiting times and enabling much faster HPO evaluations. We first verify the correctness of our approach through extensive testing and the experiments with 6 popular HPO libraries show its applicability to diverse libraries and its ability to achieve over 1000x speedup compared to a traditional approach. Our package can be installed via pip install mfhpo-simulator.

Timur Carstensen, Neeratyoy Mallik, Frank Hutter et al.

As model sizes grow, finding efficient and cost-effective hyperparameter optimization (HPO) methods becomes increasingly crucial for deep learning pipelines. While multi-fidelity HPO (MF-HPO) trades off computational resources required for DL training with lower fidelity estimations, existing fidelity sources often fail under lower compute and memory constraints. We propose a novel fidelity source: the number of layers that are trained or frozen during training. For deep networks, this approach offers significant compute and memory savings while preserving rank correlations between hyperparameters at low fidelities compared to full model training. We demonstrate this in our empirical evaluation across ResNets and Transformers and additionally analyze the utility of frozen layers as a fidelity in using GPU resources as a fidelity in HPO, and for a combined MF-HPO with other fidelity sources. This contribution opens new applications for MF-HPO with hardware resources as a fidelity and creates opportunities for improved algorithms navigating joint fidelity spaces.

Neeratyoy Mallik, Maciej Janowski, Johannes Hog et al.

Scaling model sizes to scale performance has worked remarkably well for the current large language models paradigm. The research and empirical findings of various scaling studies led to novel scaling results and laws that guides subsequent research. High training costs for contemporary scales of data and models result in a lack of thorough understanding of how to tune and arrive at such training setups. One direction to ameliorate the cost of pretraining large models is to warmstart the large-scale training from smaller models that are cheaper to tune. In this work, we attempt to understand if the behavior of optimal hyperparameters can be retained under warmstarting for scaling. We explore simple operations that allow the application of theoretically motivated methods of zero-shot transfer of optimal hyperparameters using μTransfer. We investigate the aspects that contribute to the speedup in convergence and the preservation of stable training dynamics under warmstarting with μTransfer. We find that shrinking smaller model weights, zero-padding, and perturbing the resulting larger model with scaled initialization from μP enables effective warmstarting of $\mut{}$.

Noor Awad, Neeratyoy Mallik, Frank Hutter

Modern machine learning algorithms crucially rely on several design decisions to achieve strong performance, making the problem of Hyperparameter Optimization (HPO) more important than ever. Here, we combine the advantages of the popular bandit-based HPO method Hyperband (HB) and the evolutionary search approach of Differential Evolution (DE) to yield a new HPO method which we call DEHB. Comprehensive results on a very broad range of HPO problems, as well as a wide range of tabular benchmarks from neural architecture search, demonstrate that DEHB achieves strong performance far more robustly than all previous HPO methods we are aware of, especially for high-dimensional problems with discrete input dimensions. For example, DEHB is up to 1000x faster than random search. It is also efficient in computational time, conceptually simple and easy to implement, positioning it well to become a new default HPO method.

Noor Awad, Gresa Shala, Difan Deng et al.

In this short note, we describe our submission to the NeurIPS 2020 BBO challenge. Motivated by the fact that different optimizers work well on different problems, our approach switches between different optimizers. Since the team names on the competition's leaderboard were randomly generated "alliteration nicknames", consisting of an adjective and an animal with the same initial letter, we called our approach the Switching Squirrel, or here, short, Squirrel.

Noor Awad, Neeratyoy Mallik, Frank Hutter

Neural architecture search (NAS) methods rely on a search strategy for deciding which architectures to evaluate next and a performance estimation strategy for assessing their performance (e.g., using full evaluations, multi-fidelity evaluations, or the one-shot model). In this paper, we focus on the search strategy. We introduce the simple yet powerful evolutionary algorithm of differential evolution to the NAS community. Using the simplest performance evaluation strategy of full evaluations, we comprehensively compare this search strategy to regularized evolution and Bayesian optimization and demonstrate that it yields improved and more robust results for 13 tabular NAS benchmarks based on NAS-Bench-101, NAS-Bench-1Shot1, NAS-Bench-201 and NAS-HPO bench.