Machine Learning (cs.LG)

Abstract: An agent that efficiently accumulates knowledge to develop increasingly sophisticated skills over a long lifetime could advance the frontier of artificial intelligence capabilities. The design of such agents, which remains a long-standing challenge of artificial intelligence, is addressed by the subject of continual learning. This monograph clarifies and formalizes concepts of continual learning, introducing a framework and set of tools to stimulate further research.

Abstract: In some applications of reinforcement learning, a dataset of pre-collected experience is already available but it is also possible to acquire some additional online data to help improve the quality of the policy. However, it may be preferable to gather additional data with a single, non-reactive exploration policy and avoid the engineering costs associated with switching policies. In this paper we propose an algorithm with provable guarantees that can leverage an offline dataset to design a single non-reactive policy for exploration. We theoretically analyze the algorithm and measure the quality of the final policy as a function of the local coverage of the original dataset and the amount of additional data collected.

Abstract: With the increasing capabilities of machine learning systems and their potential use in safety-critical systems, ensuring high-quality data is becoming increasingly important. In this paper we present a novel approach for the assurance of data quality. For this purpose, the mathematical basics are first discussed and the approach is presented using multiple examples. This results in the detection of data points with potentially harmful properties for the use in safety-critical systems.

Abstract: Federated learning (FL) has garnered considerable attention due to its privacy-preserving feature. Nonetheless, the lack of freedom in managing user data can lead to group fairness issues, where models might be biased towards sensitive factors such as race or gender, even if they are trained using a legally compliant process. To redress this concern, this paper proposes a novel FL algorithm designed explicitly to address group fairness issues. We show empirically on CelebA and ImSitu datasets that the proposed method can improve fairness both quantitatively and qualitatively with minimal loss in accuracy in the presence of statistical heterogeneity and with different numbers of clients. Besides improving fairness, the proposed FL algorithm is compatible with local differential privacy (LDP), has negligible communication costs, and results in minimal overhead when migrating existing FL systems from the common FL protocol such as FederatedAveraging (FedAvg). We also provide the theoretical convergence rate guarantee for the proposed algorithm and the required noise level of the Gaussian mechanism to achieve desired LDP. This innovative approach holds significant potential to enhance the fairness and effectiveness of FL systems, particularly in sensitive applications such as healthcare or criminal justice.

Abstract: Continuously-worn wearable sensors enable researchers to collect copious amounts of rich bio-behavioral time series recordings of real-life activities of daily living, offering unprecedented opportunities to infer novel human behavior patterns during daily routines. Existing approaches to routine discovery through bio-behavioral data rely either on pre-defined notions of activities or use additional non-behavioral measurements as contexts, such as GPS location or localization within the home, presenting risks to user privacy. In this work, we propose a novel wearable time-series mining framework, Hawkes point process On Time series clusters for ROutine Discovery (HOT-ROD), for uncovering behavioral routines from completely unlabeled wearable recordings. We utilize a covariance-based method to generate time-series clusters and discover routines via the Hawkes point process learning algorithm. We empirically validate our approach for extracting routine behaviors using a completely unlabeled time-series collected continuously from over 100 individuals both in and outside of the workplace during a period of ten weeks. Furthermore, we demonstrate this approach intuitively captures daily transitional relationships between physical activity states without using prior knowledge. We also show that the learned behavioral patterns can assist in illuminating an individual's personality and affect.

Abstract: Clinicians are increasingly looking towards machine learning to gain insights about patient evolutions. We propose a novel approach named Multi-Modal UMLS Graph Learning (MMUGL) for learning meaningful representations of medical concepts using graph neural networks over knowledge graphs based on the unified medical language system. These representations are aggregated to represent entire patient visits and then fed into a sequence model to perform predictions at the granularity of multiple hospital visits of a patient. We improve performance by incorporating prior medical knowledge and considering multiple modalities. We compare our method to existing architectures proposed to learn representations at different granularities on the MIMIC-III dataset and show that our approach outperforms these methods. The results demonstrate the significance of multi-modal medical concept representations based on prior medical knowledge.

Abstract: Generating context specific data quality deficits is necessary to experimentally assess data quality of data-driven (artificial intelligence (AI) or machine learning (ML)) applications. In this paper we present badgers, an extensible open-source Python library to generate data quality deficits (outliers, imbalanced data, drift, etc.) for different modalities (tabular data, time-series, text, etc.). The documentation is accessible at https://fraunhofer-iese.github.io/badgers/ and the source code at https://github.com/Fraunhofer-IESE/badgers

Abstract: X-ray interaction with matter is an energy-dependent process that is contingent on the atomic structure of the constituent material elements. The most advanced models to capture this relationship currently rely on Monte Carlo (MC) simulations. Whilst these very accurate models, in many problems in spectral X-ray imaging, such as data compression, noise removal, spectral estimation, and the quantitative measurement of material compositions, these models are of limited use, as these applications typically require the efficient inversion of the model, that is, they require the estimation of the best model parameters for a given spectral measurement. Current models that can be easily inverted however typically only work when modelling spectra in regions away from their K-edges, so they have limited utility when modelling a wider range of materials. In this paper, we thus propose a novel, non-linear model that combines a deep neural network autoencoder with an optimal linear model based on the Singular Value Decomposition (SVD). We compare our new method to other alternative linear and non-linear approaches, a sparse model and an alternative deep learning model. We demonstrate the advantages of our method over traditional models, especially when modelling X-ray absorption spectra that contain K-edges in the energy range of interest.

Abstract: Understanding the macroscopic characteristics of biological complexes demands precision and specificity in statistical ensemble modeling. One of the primary challenges in this domain lies in sampling from particular subsets of the state-space, driven either by existing structural knowledge or specific areas of interest within the state-space. We propose a method that enables sampling from distributions that rigorously adhere to arbitrary sets of geometric constraints in Euclidean spaces. This is achieved by integrating a constraint projection operator within the well-regarded architecture of Denoising Diffusion Probabilistic Models, a framework founded in generative modeling and probabilistic inference. The significance of this work becomes apparent, for instance, in the context of deep learning-based drug design, where it is imperative to maintain specific molecular profile interactions to realize the desired therapeutic outcomes and guarantee safety.

Abstract: In graph representation learning, it is important that the complex geometric structure of the input graph, e.g. hidden relations among nodes, is well captured in embedding space. However, standard Euclidean embedding spaces have a limited capacity in representing graphs of varying structures. A promising candidate for the faithful embedding of data with varying structure is product manifolds of component spaces of different geometries (spherical, hyperbolic, or euclidean). In this paper, we take a closer look at the structure of product manifold embedding spaces and argue that each component space in a product contributes differently to expressing structures in the input graph, hence should be weighted accordingly. This is different from previous works which consider the roles of different components equally. We then propose WEIGHTED-PM, a data-driven method for learning embedding of heterogeneous graphs in weighted product manifolds. Our method utilizes the topological information of the input graph to automatically determine the weight of each component in product spaces. Extensive experiments on synthetic and real-world graph datasets demonstrate that WEIGHTED-PM is capable of learning better graph representations with lower geometric distortion from input data, and performs better on multiple downstream tasks, such as word similarity learning, top-$k$ recommendation, and knowledge graph embedding.

Abstract: The analysis of building models for usable area, building safety, and energy use requires accurate classification data of spaces and space elements. To reduce input model preparation effort and errors, automated classification of spaces and space elements is desirable. A barrier hindering the utilization of Graph Deep Learning (GDL) methods to space function and space element classification is a lack of suitable datasets. To bridge this gap, we introduce a dataset, SAGC-A68, which comprises access graphs automatically generated from 68 digital 3D models of space layouts of apartment buildings. This graph-based dataset is well-suited for developing GDL models for space function and space element classification. To demonstrate the potential of the dataset, we employ it to train and evaluate a graph attention network (GAT) that predicts 22 space function and 6 space element classes. The dataset and code used in the experiment are available online. https://doi.org/10.5281/zenodo.7805872, https://github.com/A2Amir/SAGC-A68.

Abstract: The results of training a neural network are heavily dependent on the architecture chosen; and even a modification of only the size of the network, however small, typically involves restarting the training process. In contrast to this, we begin training with a small architecture, only increase its capacity as necessary for the problem, and avoid interfering with previous optimization while doing so. We thereby introduce a natural gradient based approach which intuitively expands both the width and depth of a neural network when this is likely to substantially reduce the hypothetical converged training loss. We prove an upper bound on the "rate" at which neurons are added, and a computationally cheap lower bound on the expansion score. We illustrate the benefits of such Self-Expanding Neural Networks in both classification and regression problems, including those where the appropriate architecture size is substantially uncertain a priori.

Abstract: Quantizing neural networks is one of the most effective methods for achieving efficient inference on mobile and embedded devices. In particular, mixed precision quantized (MPQ) networks, whose layers can be quantized to different bitwidths, achieve better task performance for the same resource constraint compared to networks with homogeneous bitwidths. However, finding the optimal bitwidth allocation is a challenging problem as the search space grows exponentially with the number of layers in the network. In this paper, we propose QBitOpt, a novel algorithm for updating bitwidths during quantization-aware training (QAT). We formulate the bitwidth allocation problem as a constraint optimization problem. By combining fast-to-compute sensitivities with efficient solvers during QAT, QBitOpt can produce mixed-precision networks with high task performance guaranteed to satisfy strict resource constraints. This contrasts with existing mixed-precision methods that learn bitwidths using gradients and cannot provide such guarantees. We evaluate QBitOpt on ImageNet and confirm that we outperform existing fixed and mixed-precision methods under average bitwidth constraints commonly found in the literature.

Abstract: In this experience report, we apply deep active learning to the field of design optimization to reduce the number of computationally expensive numerical simulations. We are interested in optimizing the design of structural components, where the shape is described by a set of parameters. If we can predict the performance based on these parameters and consider only the promising candidates for simulation, there is an enormous potential for saving computing power. We present two selection strategies for self-optimization to reduce the computational cost in multi-objective design optimization problems. Our proposed methodology provides an intuitive approach that is easy to apply, offers significant improvements over random sampling, and circumvents the need for uncertainty estimation. We evaluate our strategies on a large dataset from the domain of fluid dynamics and introduce two new evaluation metrics to determine the model's performance. Findings from our evaluation highlights the effectiveness of our selection strategies in accelerating design optimization. We believe that the introduced method is easily transferable to other self-optimization problems.

Abstract: Recent regulation on right-to-be-forgotten emerges tons of interest in unlearning pre-trained machine learning models. While approximating a straightforward yet expensive approach of retrain-from-scratch, recent machine unlearning methods unlearn a sample by updating weights to remove its influence on the weight parameters. In this paper, we introduce a simple yet effective approach to remove a data influence on the deep generative model. Inspired by works in multi-task learning, we propose to manipulate gradients to regularize the interplay of influence among samples by projecting gradients onto the normal plane of the gradients to be retained. Our work is agnostic to statistics of the removal samples, outperforming existing baselines while providing theoretical analysis for the first time in unlearning a generative model.

Abstract: Although deep learning has achieved remarkable success in various scientific machine learning applications, its black-box nature poses concerns regarding interpretability and generalization capabilities beyond the training data. Interpretability is crucial and often desired in modeling physical systems. Moreover, acquiring extensive datasets that encompass the entire range of input features is challenging in many physics-based learning tasks, leading to increased errors when encountering out-of-distribution (OOD) data. In this work, motivated by the field of functional data analysis (FDA), we propose generalized functional linear models as an interpretable surrogate for a trained deep learning model. We demonstrate that our model could be trained either based on a trained neural network (post-hoc interpretation) or directly from training data (interpretable operator learning). A library of generalized functional linear models with different kernel functions is considered and sparse regression is used to discover an interpretable surrogate model that could be analytically presented. We present test cases in solid mechanics, fluid mechanics, and transport. Our results demonstrate that our model can achieve comparable accuracy to deep learning and can improve OOD generalization while providing more transparency and interpretability. Our study underscores the significance of interpretability in scientific machine learning and showcases the potential of functional linear models as a tool for interpreting and generalizing deep learning.

Abstract: Brain age estimation is clinically important as it can provide valuable information in the context of neurodegenerative diseases such as Alzheimer's. Population graphs, which include multimodal imaging information of the subjects along with the relationships among the population, have been used in literature along with Graph Convolutional Networks (GCNs) and have proved beneficial for a variety of medical imaging tasks. A population graph is usually static and constructed manually using non-imaging information. However, graph construction is not a trivial task and might significantly affect the performance of the GCN, which is inherently very sensitive to the graph structure. In this work, we propose a framework that learns a population graph structure optimized for the downstream task. An attention mechanism assigns weights to a set of imaging and non-imaging features (phenotypes), which are then used for edge extraction. The resulting graph is used to train the GCN. The entire pipeline can be trained end-to-end. Additionally, by visualizing the attention weights that were the most important for the graph construction, we increase the interpretability of the graph. We use the UK Biobank, which provides a large variety of neuroimaging and non-imaging phenotypes, to evaluate our method on brain age regression and classification. The proposed method outperforms competing static graph approaches and other state-of-the-art adaptive methods. We further show that the assigned attention scores indicate that there are both imaging and non-imaging phenotypes that are informative for brain age estimation and are in agreement with the relevant literature.

Abstract: In this article we present new results about the expressivity of Graph Neural Networks (GNNs). We prove that for any GNN with piecewise polynomial activations, whose architecture size does not grow with the graph input sizes, there exists a pair of non-isomorphic rooted trees of depth two such that the GNN cannot distinguish their root vertex up to an arbitrary number of iterations. The proof relies on tools from the algebra of symmetric polynomials. In contrast, it was already known that unbounded GNNs (those whose size is allowed to change with the graph sizes) with piecewise polynomial activations can distinguish these vertices in only two iterations. Our results imply a strict separation between bounded and unbounded size GNNs, answering an open question formulated by [Grohe, 2021]. We next prove that if one allows activations that are not piecewise polynomial, then in two iterations a single neuron perceptron can distinguish the root vertices of any pair of nonisomorphic trees of depth two (our results hold for activations like the sigmoid, hyperbolic tan and others). This shows how the power of graph neural networks can change drastically if one changes the activation function of the neural networks. The proof of this result utilizes the Lindemann-Weierstrauss theorem from transcendental number theory.

Abstract: Variational inference is an increasingly popular method in statistics and machine learning for approximating probability distributions. We developed LINFA (Library for Inference with Normalizing Flow and Annealing), a Python library for variational inference to accommodate computationally expensive models and difficult-to-sample distributions with dependent parameters. We discuss the theoretical background, capabilities, and performance of LINFA in various benchmarks. LINFA is publicly available on GitHub at https://github.com/desResLab/LINFA.

Abstract: In this paper, we provide a novel framework for the analysis of generalization error of first-order optimization algorithms for statistical learning when the gradient can only be accessed through partial observations given by an oracle. Our analysis relies on the regularity of the gradient w.r.t. the data samples, and allows to derive near matching upper and lower bounds for the generalization error of multiple learning problems, including supervised learning, transfer learning, robust learning, distributed learning and communication efficient learning using gradient quantization. These results hold for smooth and strongly-convex optimization problems, as well as smooth non-convex optimization problems verifying a Polyak-Lojasiewicz assumption. In particular, our upper and lower bounds depend on a novel quantity that extends the notion of conditional standard deviation, and is a measure of the extent to which the gradient can be approximated by having access to the oracle. As a consequence, our analysis provides a precise meaning to the intuition that optimization of the statistical learning objective is as hard as the estimation of its gradient. Finally, we show that, in the case of standard supervised learning, mini-batch gradient descent with increasing batch sizes and a warm start can reach a generalization error that is optimal up to a multiplicative factor, thus motivating the use of this optimization scheme in practical applications.

Abstract: One of the main challenges in modern deep learning is to understand why such over-parameterized models perform so well when trained on finite data. A way to analyze this generalization concept is through the properties of the associated loss landscape. In this work, we consider the loss landscape as an embedded Riemannian manifold and show that the differential geometric properties of the manifold can be used when analyzing the generalization abilities of a deep net. In particular, we focus on the scalar curvature, which can be computed analytically for our manifold, and show connections to several settings that potentially imply generalization.

Abstract: Meta-learning empowers learning systems with the ability to acquire knowledge from multiple tasks, enabling faster adaptation and generalization to new tasks. This review provides a comprehensive technical overview of meta-learning, emphasizing its importance in real-world applications where data may be scarce or expensive to obtain. The paper covers the state-of-the-art meta-learning approaches and explores the relationship between meta-learning and multi-task learning, transfer learning, domain adaptation and generalization, self-supervised learning, personalized federated learning, and continual learning. By highlighting the synergies between these topics and the field of meta-learning, the paper demonstrates how advancements in one area can benefit the field as a whole, while avoiding unnecessary duplication of efforts. Additionally, the paper delves into advanced meta-learning topics such as learning from complex multi-modal task distributions, unsupervised meta-learning, learning to efficiently adapt to data distribution shifts, and continual meta-learning. Lastly, the paper highlights open problems and challenges for future research in the field. By synthesizing the latest research developments, this paper provides a thorough understanding of meta-learning and its potential impact on various machine learning applications. We believe that this technical overview will contribute to the advancement of meta-learning and its practical implications in addressing real-world problems.

Abstract: Offline Reinforcement Learning (RL) methods leverage previous experiences to learn better policies than the behavior policy used for experience collection. In contrast to behavior cloning, which assumes the data is collected from expert demonstrations, offline RL can work with non-expert data and multimodal behavior policies. However, offline RL algorithms face challenges in handling distribution shifts and effectively representing policies due to the lack of online interaction during training. Prior work on offline RL uses conditional diffusion models to obtain expressive policies to represent multimodal behavior in the dataset. Nevertheless, they are not tailored toward alleviating the out-of-distribution state generalization. We introduce a novel method incorporating state reconstruction feature learning in the recent class of diffusion policies to address the out-of-distribution generalization problem. State reconstruction loss promotes more descriptive representation learning of states to alleviate the distribution shift incurred by the out-of-distribution states. We design a 2D Multimodal Contextual Bandit environment to demonstrate and evaluate our proposed model. We assess the performance of our model not only in this new environment but also on several D4RL benchmark tasks, achieving state-of-the-art results.

Abstract: One of the fundamental steps toward understanding a complex system is identifying variation at the scale of the system's components that is most relevant to behavior on a macroscopic scale. Mutual information is a natural means of linking variation across scales of a system due to its independence of the particular functional relationship between variables. However, estimating mutual information given high-dimensional, continuous-valued data is notoriously difficult, and the desideratum -- to reveal important variation in a comprehensible manner -- is only readily achieved through exhaustive search. Here we propose a practical, efficient, and broadly applicable methodology to decompose the information contained in a set of measurements by lossily compressing each measurement with machine learning. Guided by the distributed information bottleneck as a learning objective, the information decomposition sorts variation in the measurements of the system state by relevance to specified macroscale behavior, revealing the most important subsets of measurements for different amounts of predictive information. Additional granularity is achieved by inspection of the learned compression schemes: the variation transmitted during compression is composed of distinctions among measurement values that are most relevant to the macroscale behavior. We focus our analysis on two paradigmatic complex systems: a Boolean circuit and an amorphous material undergoing plastic deformation. In both examples, specific bits of entropy are identified out of the high entropy of the system state as most related to macroscale behavior for insight about the connection between micro- and macro- in the complex system. The identification of meaningful variation in data, with the full generality brought by information theory, is made practical for the study of complex systems.