Symmetries have proven useful in machine learning models, improving generalisation and overall performance. At the same time, recent advancements in learning dynamical systems rely on modelling the underlying Hamiltonian to guarantee the conservation of energy. These approaches can be connected via a seminal result in mathematical physics: Noether's theorem, which states that symmetries in a dynamical system correspond to conserved quantities. This work uses Noether's theorem to parameterise symmetries as learnable conserved quantities. We then allow conserved quantities and associated symmetries to be learned directly from train data through approximate Bayesian model selection, jointly with the regular training procedure. As training objective, we derive a variational lower bound to the marginal likelihood. The objective automatically embodies an Occam's Razor effect that avoids collapse of conservation laws to the trivial constant, without the need to manually add and tune additional regularisers. We demonstrate a proof-of-principle on $n$-harmonic oscillators and $n$-body systems. We find that our method correctly identifies the correct conserved quantities and U($n$) and SE($n$) symmetry groups, improving overall performance and predictive accuracy on test data.
Many organizations depend on human decision-makers to make subjective decisions, especially in settings where information is scarce. Although workers are often viewed as interchangeable, the specific individual assigned to a task can significantly impact outcomes due to their unique decision-making processes and risk tolerance. In this paper, we introduce a novel framework that utilizes machine learning to predict worker behavior and employs integer optimization to strategically assign workers to tasks. Unlike traditional methods that treat machine learning predictions as static inputs for optimization, in our approach, the optimal predictive model used to represent a worker's behavior is determined by how that worker is allocated within the optimization process. We present a decision-aware optimization framework that integrates predictive model selection with worker allocation. Collaborating with an auto-insurance provider and using real-world data, we evaluate the effectiveness of our proposed method by applying three different techniques to predict worker behavior. Our findings show the proposed decision-aware framework outperforms traditional methods and offers context-sensitive and data-responsive strategies for workforce management.
Recent advances in artificial intelligence have been fueled by the development of foundation models such as BERT, GPT, T5, and Vision Transformers. These models are first pretrained on vast and diverse datasets and then adapted to specific downstream tasks, often with significantly less data. However, the mechanisms behind the success of this ubiquitous pretrain-then-adapt paradigm remain underexplored, particularly the characteristics of pretraining checkpoints that lend themselves to good downstream adaptation. We introduce a Bayesian model selection criterion, called the downstream free energy, which quantifies a checkpoint's adaptability by measuring the concentration of nearby favorable parameters for the downstream task. We demonstrate that this free energy criterion can be effectively implemented without access to the downstream data or prior knowledge of the downstream task. Furthermore, we provide empirical evidence that the free energy criterion reliably correlates with improved fine-tuning performance, offering a principled approach to predicting model adaptability.
The logistic equation is ubiquitous in applied mathematics as a minimal model of saturating growth. Here, we examine a broad generalisation of the logistic growth model to discretely structured populations, motivated by examples that range from the ageing of individuals in a species to immune cell exhaustion by cancerous tissue. Through exploration of a range of concrete examples and a general analysis of polynomial kinetics, we derive necessary and sufficient conditions for the dependence of the kinetics on structure to result in closed, low-dimensional moment equations that are exact. Further, we showcase how coarse-grained moment information can be used to elucidate the details of structured dynamics, with immediate potential for model selection and hypothesis testing. This paper belongs to the special collection: Problems, Progress and Perspectives in Mathematical and Computational Biology.
The modal factor model represents a new factor model for dimension reduction in high dimensional panel data. Unlike the approximate factor model that targets for the mean factors, it captures factors that influence the conditional mode of the distribution of the observables. Statistical inference is developed with the aid of mode estimation, where the modal factors and the loadings are estimated through maximizing a kernel-type objective function. An easy-to-implement alternating maximization algorithm is designed to obtain the estimators numerically. Two model selection criteria are further proposed to determine the number of factors. The asymptotic properties of the proposed estimators are established under some regularity conditions. Simulations demonstrate the nice finite sample performance of our proposed estimators, even in the presence of heavy-tailed and asymmetric idiosyncratic error distributions. Finally, the application to inflation forecasting illustrates the practical merits of modal factors.
As artificial intelligence (AI) systems advance, we move towards broad AI: systems capable of performing well on diverse tasks, understanding context, and adapting rapidly to new scenarios. A central challenge for broad AI systems is to generalize over tasks in related domains and being robust to distribution shifts. Neuro-symbolic (NeSy) AI bridges the gap between symbolic and sub-symbolic paradigms to address these challenges, enabling adaptable, generalizable, and more interpretable systems. The development of broad AI requires advancements in domain adaptation (DA), enabling models trained on source domains to effectively generalize to unseen target domains. Traditional approaches often rely on parameter optimization and fine-tuning, which can be impractical due to high costs and risks of catastrophic forgetting. NeSy AI systems use multiple models and methods to generalize to unseen domains and maintain performance across varying conditions. We analyze common DA and NeSy approaches with a focus on deep domain-invariant learning, extending to real-world challenges such as adapting to continuously changing domains and handling large domain gaps. We showcase state-of-the-art model-selection methods for scenarios with limited samples and introduce domain-specific adaptations without gradient-based updates for cases where model tuning is infeasible. This work establishes a framework for scalable and generalizable broad AI systems applicable across various problem settings, demonstrating how symbolic reasoning and large language models can build universal computational graphs that generalize across domains and problems, contributing to more adaptable AI approaches for real-world applications.
Classifiers trained with Empirical Risk Minimization (ERM) tend to rely on attributes that have high spurious correlation with the target. This can degrade the performance on underrepresented (or 'minority') groups that lack these attributes, posing significant challenges for both out-of-distribution generalization and fairness objectives. Many studies aim to enhance robustness to spurious correlation, but they sometimes depend on group annotations for training. Additionally, a common limitation in previous research is the reliance on group-annotated validation datasets for model selection. This constrains their applicability in situations where the nature of the spurious correlation is not known, or when group labels for certain spurious attributes are not available. To enhance model robustness with minimal group annotation assumptions, we propose Environment-based Validation and Loss-based Sampling (EVaLS). It uses the losses from an ERM-trained model to construct a balanced dataset of high-loss and low-loss samples, mitigating group imbalance in data. This significantly enhances robustness to group shifts when equipped with a simple post-training last layer retraining. By using environment inference methods to create diverse environments with correlation shifts, EVaLS can potentially eliminate the need for group annotation in validation data. In this context, the worst environment accuracy acts as a reliable surrogate throughout the retraining process for tuning hyperparameters and finding a model that performs well across diverse group shifts. EVaLS effectively achieves group robustness, showing that group annotation is not necessary even for validation. It is a fast, straightforward, and effective approach that reaches near-optimal worst group accuracy without needing group annotations, marking a new chapter in the robustness of trained models against spurious correlation.
Large language models (LLMs) exhibit varying strengths and weaknesses across different tasks, prompting recent studies to explore the benefits of ensembling models to leverage their complementary advantages. However, existing LLM ensembling methods often overlook model compatibility and struggle with inefficient alignment of probabilities across the entire vocabulary. In this study, we empirically investigate the factors influencing ensemble performance, identifying model performance, vocabulary size, and response style as key determinants, revealing that compatibility among models is essential for effective ensembling. This analysis leads to the development of a simple yet effective model selection strategy that identifies compatible models. Additionally, we introduce the \textsc{Uni}on \textsc{T}op-$k$ \textsc{E}nsembling (\textsc{UniTE}), a novel approach that efficiently combines models by focusing on the union of the top-k tokens from each model, thereby avoiding the need for full vocabulary alignment and reducing computational overhead. Extensive evaluations across multiple benchmarks demonstrate that \textsc{UniTE} significantly enhances performance compared to existing methods, offering a more efficient framework for LLM ensembling.
Reinforcement learning from human feedback (RLHF) methods are emerging as a way to fine-tune diffusion models (DMs) for visual generation. However, commonly used on-policy strategies are limited by the generalization capability of the reward model, while off-policy approaches require large amounts of difficult-to-obtain paired human-annotated data, particularly in visual generation tasks. To address the limitations of both on- and off-policy RLHF, we propose a preference optimization method that aligns DMs with preferences without relying on reward models or paired human-annotated data. Specifically, we introduce a Semi-Policy Preference Optimization (SePPO) method. SePPO leverages previous checkpoints as reference models while using them to generate on-policy reference samples, which replace "losing images" in preference pairs. This approach allows us to optimize using only off-policy "winning images." Furthermore, we design a strategy for reference model selection that expands the exploration in the policy space. Notably, we do not simply treat reference samples as negative examples for learning. Instead, we design an anchor-based criterion to assess whether the reference samples are likely to be winning or losing images, allowing the model to selectively learn from the generated reference samples. This approach mitigates performance degradation caused by the uncertainty in reference sample quality. We validate SePPO across both text-to-image and text-to-video benchmarks. SePPO surpasses all previous approaches on the text-to-image benchmarks and also demonstrates outstanding performance on the text-to-video benchmarks. Code will be released in https://github.com/DwanZhang-AI/SePPO.
Recent advancements in both representation learning and function learning have demonstrated substantial promise across diverse domains of artificial intelligence. However, the effective integration of these paradigms poses a significant challenge, particularly in cases where users must manually decide whether to apply a representation learning or function learning model based on dataset characteristics. To address this issue, we introduce MLP-KAN, a unified method designed to eliminate the need for manual model selection. By integrating Multi-Layer Perceptrons (MLPs) for representation learning and Kolmogorov-Arnold Networks (KANs) for function learning within a Mixture-of-Experts (MoE) architecture, MLP-KAN dynamically adapts to the specific characteristics of the task at hand, ensuring optimal performance. Embedded within a transformer-based framework, our work achieves remarkable results on four widely-used datasets across diverse domains. Extensive experimental evaluation demonstrates its superior versatility, delivering competitive performance across both deep representation and function learning tasks. These findings highlight the potential of MLP-KAN to simplify the model selection process, offering a comprehensive, adaptable solution across various domains. Our code and weights are available at \url{https://github.com/DLYuanGod/MLP-KAN}.
Out-of-distribution (OOD) generalization is challenging because distribution shifts come in many forms. A multitude of learning algorithms exist and each can improve performance in specific OOD situations. We posit that much of the challenge of OOD generalization lies in choosing the right algorithm for the right dataset. However, such algorithm selection is often elusive under complex real-world shifts. In this work, we formalize the task of algorithm selection for OOD generalization and investigate whether it could be approached by learning. We propose a solution, dubbed OOD-Chameleon that treats the task as a supervised classification over candidate algorithms. We construct a dataset of datasets to learn from, which represents diverse types, magnitudes and combinations of shifts (covariate shift, label shift, spurious correlations). We train the model to predict the relative performance of algorithms given a dataset's characteristics. This enables a priori selection of the best learning strategy, i.e. without training various models as needed with traditional model selection. Our experiments show that the adaptive selection outperforms any individual algorithm and simple selection heuristics, on unseen datasets of controllable and realistic image data. Inspecting the model shows that it learns non-trivial data/algorithms interactions, and reveals the conditions for any one algorithm to surpass another. This opens new avenues for (1) enhancing OOD generalization with existing algorithms instead of designing new ones, and (2) gaining insights into the applicability of existing algorithms with respect to datasets' properties.
Large Language Models (LLMs) are pre-trained on large-scale corpora and excel in numerous general natural language processing (NLP) tasks, such as question answering (QA). Despite their advanced language capabilities, when it comes to domain-specific and knowledge-intensive tasks, LLMs suffer from hallucinations, knowledge cut-offs, and lack of knowledge attributions. Additionally, fine tuning LLMs' intrinsic knowledge to highly specific domains is an expensive and time consuming process. The retrieval-augmented generation (RAG) process has recently emerged as a method capable of optimization of LLM responses, by referencing them to a predetermined ontology. It was shown that using a Knowledge Graph (KG) ontology for RAG improves the QA accuracy, by taking into account relevant sub-graphs that preserve the information in a structured manner. In this paper, we introduce SMART-SLIC, a highly domain-specific LLM framework, that integrates RAG with KG and a vector store (VS) that store factual domain specific information. Importantly, to avoid hallucinations in the KG, we build these highly domain-specific KGs and VSs without the use of LLMs, but via NLP, data mining, and nonnegative tensor factorization with automatic model selection. Pairing our RAG with a domain-specific: (i) KG (containing structured information), and (ii) VS (containing unstructured information) enables the development of domain-specific chat-bots that attribute the source of information, mitigate hallucinations, lessen the need for fine-tuning, and excel in highly domain-specific question answering tasks. We pair SMART-SLIC with chain-of-thought prompting agents. The framework is designed to be generalizable to adapt to any specific or specialized domain. In this paper, we demonstrate the question answering capabilities of our framework on a corpus of scientific publications on malware analysis and anomaly detection.
A fully Bayesian treatment of complicated predictive models (such as deep neural networks) would enable rigorous uncertainty quantification and the automation of higher-level tasks including model selection. However, the intractability of sampling Bayesian posteriors over many parameters inhibits the use of Bayesian methods where they are most needed. Thermodynamic computing has emerged as a paradigm for accelerating operations used in machine learning, such as matrix inversion, and is based on the mapping of Langevin equations to the dynamics of noisy physical systems. Hence, it is natural to consider the implementation of Langevin sampling algorithms on thermodynamic devices. In this work we propose electronic analog devices that sample from Bayesian posteriors by realizing Langevin dynamics physically. Circuit designs are given for sampling the posterior of a Gaussian-Gaussian model and for Bayesian logistic regression, and are validated by simulations. It is shown, under reasonable assumptions, that the Bayesian posteriors for these models can be sampled in time scaling with $\ln(d)$, where $d$ is dimension. For the Gaussian-Gaussian model, the energy cost is shown to scale with $ d \ln(d)$. These results highlight the potential for fast, energy-efficient Bayesian inference using thermodynamic computing.
Encoder architectures play a pivotal role in neural news recommenders by embedding the semantic and contextual information of news and users. Thus, research has heavily focused on enhancing the representational capabilities of news and user encoders to improve recommender performance. Despite the significant impact of encoder architectures on the quality of news and user representations, existing analyses of encoder designs focus only on the overall downstream recommendation performance. This offers a one-sided assessment of the encoders' similarity, ignoring more nuanced differences in their behavior, and potentially resulting in sub-optimal model selection. In this work, we perform a comprehensive analysis of encoder architectures in neural news recommender systems. We systematically evaluate the most prominent news and user encoder architectures, focusing on their (i) representational similarity, measured with the Central Kernel Alignment, (ii) overlap of generated recommendation lists, quantified with the Jaccard similarity, and (iii) the overall recommendation performance. Our analysis reveals that the complexity of certain encoding techniques is often empirically unjustified, highlighting the potential for simpler, more efficient architectures. By isolating the effects of individual components, we provide valuable insights for researchers and practitioners to make better informed decisions about encoder selection and avoid unnecessary complexity in the design of news recommenders.
Understanding the meaning of infant cries is a significant challenge for young parents in caring for their newborns. The presence of background noise and the lack of labeled data present practical challenges in developing systems that can detect crying and analyze its underlying reasons. In this paper, we present a novel data-driven framework, "InfantCryNet," for accomplishing these tasks. To address the issue of data scarcity, we employ pre-trained audio models to incorporate prior knowledge into our model. We propose the use of statistical pooling and multi-head attention pooling techniques to extract features more effectively. Additionally, knowledge distillation and model quantization are applied to enhance model efficiency and reduce the model size, better supporting industrial deployment in mobile devices. Experiments on real-life datasets demonstrate the superior performance of the proposed framework, outperforming state-of-the-art baselines by 4.4% in classification accuracy. The model compression effectively reduces the model size by 7% without compromising performance and by up to 28% with only an 8% decrease in accuracy, offering practical insights for model selection and system design.
Transfer learning is a common practice that alleviates the need for extensive data to train neural networks. It is performed by pre-training a model using a source dataset and fine-tuning it for a target task. However, not every source dataset is appropriate for each target dataset, especially for time series. In this paper, we propose a novel method of selecting and using multiple datasets for transfer learning for time series classification. Specifically, our method combines multiple datasets as one source dataset for pre-training neural networks. Furthermore, for selecting multiple sources, our method measures the transferability of datasets based on shapelet discovery for effective source selection. While traditional transferability measures require considerable time for pre-training all the possible sources for source selection of each possible architecture, our method can be repeatedly used for every possible architecture with a single simple computation. Using the proposed method, we demonstrate that it is possible to increase the performance of temporal convolutional neural networks (CNN) on time series datasets.
We introduce MCUBench, a benchmark featuring over 100 YOLO-based object detection models evaluated on the VOC dataset across seven different MCUs. This benchmark provides detailed data on average precision, latency, RAM, and Flash usage for various input resolutions and YOLO-based one-stage detectors. By conducting a controlled comparison with a fixed training pipeline, we collect comprehensive performance metrics. Our Pareto-optimal analysis shows that integrating modern detection heads and training techniques allows various YOLO architectures, including legacy models like YOLOv3, to achieve a highly efficient tradeoff between mean Average Precision (mAP) and latency. MCUBench serves as a valuable tool for benchmarking the MCU performance of contemporary object detectors and aids in model selection based on specific constraints.
Deep neural networks trained via empirical risk minimisation often exhibit significant performance disparities across groups, particularly when group and task labels are spuriously correlated (e.g., "grassy background" and "cows"). Existing bias mitigation methods that aim to address this issue often either rely on group labels for training or validation, or require an extensive hyperparameter search. Such data and computational requirements hinder the practical deployment of these methods, especially when datasets are too large to be group-annotated, computational resources are limited, and models are trained through already complex pipelines. In this paper, we propose Targeted Augmentations for Bias Mitigation (TAB), a simple hyperparameter-free framework that leverages the entire training history of a helper model to identify spurious samples, and generate a group-balanced training set from which a robust model can be trained. We show that TAB improves worst-group performance without any group information or model selection, outperforming existing methods while maintaining overall accuracy.
Training a diverse ensemble of models has several practical applications such as providing candidates for model selection with better out-of-distribution (OOD) generalization, and enabling the detection of OOD samples via Bayesian principles. An existing approach to diverse ensemble training encourages the models to disagree on provided OOD samples. However, the approach is computationally expensive and it requires well-separated ID and OOD examples, such that it has only been demonstrated in small-scale settings. $\textbf{Method.}$ This work presents a method for Scalable Ensemble Diversification (SED) applicable to large-scale settings (e.g. ImageNet) that does not require OOD samples. Instead, SED identifies hard training samples on the fly and encourages the ensemble members to disagree on these. To improve scaling, we show how to avoid the expensive computations in existing methods of exhaustive pairwise disagreements across models. $\textbf{Results.}$ We evaluate the benefits of diversification with experiments on ImageNet. First, for OOD generalization, we observe large benefits from the diversification in multiple settings including output-space (classical) ensembles and weight-space ensembles (model soups). Second, for OOD detection, we turn the diversity of ensemble hypotheses into a novel uncertainty score estimator that surpasses a large number of OOD detection baselines. Code is available here: https://github.com/AlexanderRubinstein/diverse-universe-public.
Source-free domain adaptation (SFDA) is a challenging problem in object detection, where a pre-trained source model is adapted to a new target domain without using any source domain data for privacy and efficiency reasons. Most state-of-the-art SFDA methods for object detection have been proposed for Faster-RCNN, a detector that is known to have high computational complexity. This paper focuses on domain adaptation techniques for real-world vision systems, particularly for the YOLO family of single-shot detectors known for their fast baselines and practical applications. Our proposed SFDA method - Source-Free YOLO (SF-YOLO) - relies on a teacher-student framework in which the student receives images with a learned, target domain-specific augmentation, allowing the model to be trained with only unlabeled target data and without requiring feature alignment. A challenge with self-training using a mean-teacher architecture in the absence of labels is the rapid decline of accuracy due to noisy or drifting pseudo-labels. To address this issue, a teacher-to-student communication mechanism is introduced to help stabilize the training and reduce the reliance on annotated target data for model selection. Despite its simplicity, our approach is competitive with state-of-the-art detectors on several challenging benchmark datasets, even sometimes outperforming methods that use source data for adaptation.