Neural surrogates for Partial Differential Equations (PDEs) often suffer significant performance degradation when evaluated on unseen problem configurations, such as novel material types or structural dimensions. Meanwhile, Domain Adaptation (DA) techniques have been widely used in vision and language processing to generalize from limited information about unseen configurations. In this work, we address this gap through two focused contributions. First, we introduce SIMSHIFT, a novel benchmark dataset and evaluation suite composed of four industrial simulation tasks: hot rolling, sheet metal forming, electric motor design and heatsink design. Second, we extend established domain adaptation methods to state of the art neural surrogates and systematically evaluate them. These approaches use parametric descriptions and ground truth simulations from multiple source configurations, together with only parametric descriptions from target configurations. The goal is to accurately predict target simulations without access to ground truth simulation data. Extensive experiments on SIMSHIFT highlight the challenges of out of distribution neural surrogate modeling, demonstrate the potential of DA in simulation, and reveal open problems in achieving robust neural surrogates under distribution shifts in industrially relevant scenarios. Our codebase is available at https://github.com/psetinek/simshift

Pre-training a language model and then fine-tuning it has shown to be an efficient and effective technique for a wide range of code intelligence tasks, such as code generation, code summarization, and vulnerability detection. However, pretraining language models on a large-scale code corpus is computationally expensive. Fortunately, many off-the-shelf Pre-trained Code Models (PCMs), such as CodeBERT, CodeT5, CodeGen, and Code Llama, have been released publicly. These models acquire general code understanding and generation capability during pretraining, which enhances their performance on downstream code intelligence tasks. With an increasing number of these public pre-trained models, selecting the most suitable one to reuse for a specific task is essential. In this paper, we systematically investigate the reusability of PCMs. We first explore three intuitive model selection methods that select by size, training data, or brute-force fine-tuning. Experimental results show that these straightforward techniques either perform poorly or suffer high costs. Motivated by these findings, we explore learning-based model selection strategies that utilize pre-trained models without altering their parameters. Specifically, we train proxy models to gauge the performance of pre-trained models, and measure the distribution deviation between a model's latent features and the task's labels, using their closeness as an indicator of model transferability. We conduct experiments on 100 widely-used opensource PCMs for code intelligence tasks, with sizes ranging from 42.5 million to 3 billion parameters. The results demonstrate that learning-based selection methods reduce selection time to 100 seconds, compared to 2,700 hours with brute-force fine-tuning, with less than 6% performance degradation across related tasks.

The widespread applicability of large language models (LLMs) has increased the availability of many fine-tuned models of various sizes targeting specific tasks. Given a set of such specialized models, to maximize overall performance, it is important to figure out the optimal strategy for selecting the right model for a given user query. An effective strategy could drastically increase overall performance and even offer improvements over a single large monolithic model. Existing approaches typically fall into two categories: routing, where a single model is selected for each query, and cascading, which runs a sequence of increasingly larger models until a satisfactory answer is obtained. However, both have notable limitations: routing commits to an initial model without flexibility, while cascading requires executing every model in sequence, which can be inefficient. Additionally, the conditions under which these strategies are provably optimal remain unclear. In this work, we derive optimal strategies for both routing and cascading. Building on this analysis, we propose a novel approach called cascade routing, which combines the adaptability of routing with the cost-efficiency of cascading. Our experiments demonstrate that cascade routing consistently outperforms both routing and cascading across a variety of settings, improving both output quality and lowering computational cost, thus offering a unified and efficient solution to the model selection problem.

The performance of reinforcement learning (RL) algorithms is sensitive to the choice of hyperparameters, with the learning rate being particularly influential. RL algorithms fail to reach convergence or demand an extensive number of samples when the learning rate is not optimally set. In this work, we show that model selection can help to improve the failure modes of RL that are due to suboptimal choices of learning rate. We present a model selection framework for Learning Rate-Free Reinforcement Learning that employs model selection methods to select the optimal learning rate on the fly. This approach of adaptive learning rate tuning neither depends on the underlying RL algorithm nor the optimizer and solely uses the reward feedback to select the learning rate; hence, the framework can input any RL algorithm and produce a learning rate-free version of it. We conduct experiments for policy optimization methods and evaluate various model selection strategies within our framework. Our results indicate that data-driven model selection algorithms are better alternatives to standard bandit algorithms when the optimal choice of hyperparameter is time-dependent and non-stationary.

Test-Time Adaptation (TTA) has recently emerged as a promising strategy for tackling the problem of machine learning model robustness under distribution shifts by adapting the model during inference without access to any labels. Because of task difficulty, hyperparameters strongly influence the effectiveness of adaptation. However, the literature has provided little exploration into optimal hyperparameter selection. In this work, we tackle this problem by evaluating existing TTA methods using surrogate-based hp-selection strategies (which do not assume access to the test labels) to obtain a more realistic evaluation of their performance. We show that some of the recent state-of-the-art methods exhibit inferior performance compared to the previous algorithms when using our more realistic evaluation setup. Further, we show that forgetting is still a problem in TTA as the only method that is robust to hp-selection resets the model to the initial state at every step. We analyze different types of unsupervised selection strategies, and while they work reasonably well in most scenarios, the only strategies that work consistently well use some kind of supervision (either by a limited number of annotated test samples or by using pretraining data). Our findings underscore the need for further research with more rigorous benchmarking by explicitly stating model selection strategies, to facilitate which we open-source our code.

Fair graph learning plays a pivotal role in numerous practical applications. Recently, many fair graph learning methods have been proposed; however, their evaluation often relies on poorly constructed semi-synthetic datasets or substandard real-world datasets. In such cases, even a basic Multilayer Perceptron (MLP) can outperform Graph Neural Networks (GNNs) in both utility and fairness. In this work, we illustrate that many datasets fail to provide meaningful information in the edges, which may challenge the necessity of using graph structures in these problems. To address these issues, we develop and introduce a collection of synthetic, semi-synthetic, and real-world datasets that fulfill a broad spectrum of requirements. These datasets are thoughtfully designed to include relevant graph structures and bias information crucial for the fair evaluation of models. The proposed synthetic and semi-synthetic datasets offer the flexibility to create data with controllable bias parameters, thereby enabling the generation of desired datasets with user-defined bias values with ease. Moreover, we conduct systematic evaluations of these proposed datasets and establish a unified evaluation approach for fair graph learning models. Our extensive experimental results with fair graph learning methods across our datasets demonstrate their effectiveness in benchmarking the performance of these methods. Our datasets and the code for reproducing our experiments are available at https://github.com/XweiQ/Benchmark-GraphFairness.

Integrating Artificial Intelligence (AI) into software systems has significantly enhanced their capabilities while escalating energy demands. Ensemble learning, combining predictions from multiple models to form a single prediction, intensifies this problem due to cumulative energy consumption. This paper presents a novel approach to model selection that addresses the challenge of balancing the accuracy of AI models with their energy consumption in a live AI ensemble system. We explore how reducing the number of models or improving the efficiency of model usage within an ensemble during inference can reduce energy demands without substantially sacrificing accuracy. This study introduces and evaluates two model selection strategies, Static and Dynamic, for optimizing ensemble learning systems performance while minimizing energy usage. Our results demonstrate that the Static strategy improves the F1 score beyond the baseline, reducing average energy usage from 100\% from the full ensemble to 6\2%. The Dynamic strategy further enhances F1 scores, using on average 76\% compared to 100% of the full ensemble. Moreover, we propose an approach that balances accuracy with resource consumption, significantly reducing energy usage without substantially impacting accuracy. This method decreased the average energy usage of the Static strategy from approximately 62\% to 14\%, and for the Dynamic strategy, from around 76\% to 57\%. Our field study of Green AI using an operational AI system developed by a large professional services provider shows the practical applicability of adopting energy-conscious model selection strategies in live production environments.

Reinforcement learning (RL) methods based on direct policy search (DPS) have been actively discussed to achieve an efficient approach to complicated Markov decision processes (MDPs). Although they have brought much progress in practical applications of RL, there still remains an unsolved problem in DPS related to model selection for the policy. In this paper, we propose a novel DPS method, weighted likelihood policy search (WLPS), where a policy is efficiently learned through the weighted likelihood estimation. WLPS naturally connects DPS to the statistical inference problem and thus various sophisticated techniques in statistics can be applied to DPS problems directly. Hence, by following the idea of the information criterion, we develop a new measurement for model comparison in DPS based on the weighted log-likelihood.

We study the problem of model selection in causal inference, specifically for the case of conditional average treatment effect (CATE) estimation under binary treatments. Unlike model selection in machine learning, there is no perfect analogue of cross-validation as we do not observe the counterfactual potential outcome for any data point. Towards this, there have been a variety of proxy metrics proposed in the literature, that depend on auxiliary nuisance models estimated from the observed data (propensity score model, outcome regression model). However, the effectiveness of these metrics has only been studied on synthetic datasets as we can access the counterfactual data for them. We conduct an extensive empirical analysis to judge the performance of these metrics introduced in the literature, and novel ones introduced in this work, where we utilize the latest advances in generative modeling to incorporate multiple realistic datasets. Our analysis suggests novel model selection strategies based on careful hyperparameter tuning of CATE estimators and causal ensembling.

A multitude of work has shown that machine learning-based medical diagnosis systems can be biased against certain subgroups of people. This has motivated a growing number of bias mitigation algorithms that aim to address fairness issues in machine learning. However, it is difficult to compare their effectiveness in medical imaging for two reasons. First, there is little consensus on the criteria to assess fairness. Second, existing bias mitigation algorithms are developed under different settings, e.g., datasets, model selection strategies, backbones, and fairness metrics, making a direct comparison and evaluation based on existing results impossible. In this work, we introduce MEDFAIR, a framework to benchmark the fairness of machine learning models for medical imaging. MEDFAIR covers eleven algorithms from various categories, nine datasets from different imaging modalities, and three model selection criteria. Through extensive experiments, we find that the under-studied issue of model selection criterion can have a significant impact on fairness outcomes; while in contrast, state-of-the-art bias mitigation algorithms do not significantly improve fairness outcomes over empirical risk minimization (ERM) in both in-distribution and out-of-distribution settings. We evaluate fairness from various perspectives and make recommendations for different medical application scenarios that require different ethical principles. Our framework provides a reproducible and easy-to-use entry point for the development and evaluation of future bias mitigation algorithms in deep learning. Code is available at https://github.com/ys-zong/MEDFAIR.