While Gaussian processes are a mainstay for various engineering and scientific applications, the uncertainty estimates don't satisfy frequentist guarantees and can be miscalibrated in practice. State-of-the-art approaches for designing calibrated models rely on inflating the Gaussian process posterior variance, which yields confidence intervals that are potentially too coarse. To remedy this, we present a calibration approach that generates predictive quantiles using a computation inspired by the vanilla Gaussian process posterior variance but using a different set of hyperparameters chosen to satisfy an empirical calibration constraint. This results in a calibration approach that is considerably more flexible than existing approaches, which we optimize to yield tight predictive quantiles. Our approach is shown to yield a calibrated model under reasonable assumptions. Furthermore, it outperforms existing approaches in sharpness when employed for calibrated regression.

Comparing different AutoML frameworks is notoriously challenging and often done incorrectly. We introduce an open and extensible benchmark that follows best practices and avoids common mistakes when comparing AutoML frameworks. We conduct a thorough comparison of 9 well-known AutoML frameworks across 71 classification and 33 regression tasks. The differences between the AutoML frameworks are explored with a multi-faceted analysis, evaluating model accuracy, its trade-offs with inference time, and framework failures. We also use Bradley-Terry trees to discover subsets of tasks where the relative AutoML framework rankings differ. The benchmark comes with an open-source tool that integrates with many AutoML frameworks and automates the empirical evaluation process end-to-end: from framework installation and resource allocation to in-depth evaluation. The benchmark uses public data sets, can be easily extended with other AutoML frameworks and tasks, and has a website with up-to-date results.

Reservoir computing is a highly efficient machine learning framework for processing temporal data by extracting features from the input signal and mapping them into higher dimensional spaces. Physical reservoir layers have been realized using spintronic oscillators, atomic switch networks, silicon photonic modules, ferroelectric transistors, and volatile memristors. However, these devices are intrinsically energy-dissipative due to their resistive nature, which leads to increased power consumption. Therefore, capacitive memory devices can provide a more energy-efficient approach. Here, we leverage volatile biomembrane-based memcapacitors that closely mimic certain short-term synaptic plasticity functions as reservoirs to solve classification tasks and analyze time-series data in simulation and experimentally. Our system achieves a 99.6% accuracy rate for spoken digit classification and a normalized mean square error of 7.81*10^{-4} in a second-order non-linear regression task. Furthermore, to showcase the device's real-time temporal data processing capability, we achieve 100% accuracy for a real-time epilepsy detection problem from an inputted electroencephalography (EEG) signal. Most importantly, we demonstrate that each memcapacitor consumes an average of 41.5 fJ of energy per spike, regardless of the selected input voltage pulse width, while maintaining an average power of 415 fW for a pulse width of 100 ms. These values are orders of magnitude lower than those achieved by state-of-the-art memristors used as reservoirs. Lastly, we believe the biocompatible, soft nature of our memcapacitor makes it highly suitable for computing and signal-processing applications in biological environments.

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This work aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science.

Uncertainty Quantification (UQ) has gained traction in an attempt to fix the black-box nature of Deep Learning. Specifically (medical) biosignals such as electroencephalography (EEG), electrocardiography (ECG), electroocculography (EOG) and electromyography (EMG) could benefit from good UQ, since these suffer from a poor signal to noise ratio, and good human interpretability is pivotal for medical applications and Brain Computer Interfaces. In this paper, we review the state of the art at the intersection of Uncertainty Quantification and Biosignal with Machine Learning. We present various methods, shortcomings, uncertainty measures and theoretical frameworks that currently exist in this application domain. Overall it can be concluded that promising UQ methods are available, but that research is needed on how people and systems may interact with an uncertainty model in a (clinical) environment.

Cyber-physical systems (CPS) designed in simulators behave differently in the real-world. Once they are deployed in the real-world, we would hence like to predict system failures during runtime. We propose robust predictive runtime verification (RPRV) algorithms under signal temporal logic (STL) tasks for general stochastic CPS. The RPRV problem faces several challenges: (1) there may not be sufficient data of the behavior of the deployed CPS, (2) predictive models are based on a distribution over system trajectories encountered during the design phase, i.e., there may be a distribution shift during deployment. To address these challenges, we assume to know an upper bound on the statistical distance (in terms of an f-divergence) between the distributions at deployment and design time, and we utilize techniques based on robust conformal prediction. Motivated by our results in [1], we construct an accurate and an interpretable RPRV algorithm. We use a trajectory prediction model to estimate the system behavior at runtime and robust conformal prediction to obtain probabilistic guarantees by accounting for distribution shifts. We precisely quantify the relationship between calibration data, desired confidence, and permissible distribution shift. To the best of our knowledge, these are the first statistically valid algorithms under distribution shift in this setting. We empirically validate our algorithms on a Franka manipulator within the NVIDIA Isaac sim environment.

Human genetic diseases often arise from point mutations, emphasizing the critical need for precise genome editing techniques. Among these, base editing stands out as it allows targeted alterations at the single nucleotide level. However, its clinical application is hindered by low editing efficiency and unintended mutations, necessitating extensive trial-and-error experimentation in the laboratory. To speed up this process, we present an attention-based two-stage machine learning model that learns to predict the likelihood of all possible editing outcomes for a given genomic target sequence. We further propose a multi-task learning schema to jointly learn multiple base editors (i.e. variants) at once. Our model's predictions consistently demonstrated a strong correlation with the actual experimental results on multiple datasets and base editor variants. These results provide further validation for the models' capacity to enhance and accelerate the process of refining base editing designs.

In this paper I propose a generative model of supervised learning that unifies two approaches to supervised learning, using a concept of a correct loss function. Addressing two measurability problems, which have been ignored in statistical learning theory, I propose to use convergence in outer probability to characterize the consistency of a learning algorithm. Building upon these results, I extend a result due to Cucker-Smale, which addresses the learnability of a regression model, to the setting of a conditional probability estimation problem. Additionally, I present a variant of Vapnik-Stefanuyk's regularization method for solving stochastic ill-posed problems, and using it to prove the generalizability of overparameterized supervised learning models.

While its recent ascent to prominence is notable, tools for QML are extensions of low-level quantum computing the roots of ML extend back to the early 1960s [2], reflecting packages that require exhaustive knowledge in quantum a path of varied progress and challenges. Besides some initial computing and ML and often require manipulations on the set-backs [3] the foundations of today's deep neural networks qubit level [14-18]. In this work, we aim to bridge the gap that drive a lot of the recent advancements have already for the success factor (c) and introduce sQUlearn, an easy-touse been established almost half a century ago [4, 5]. The reasons and NISQ-ready python library for QML which aims to for the accelerated breakthroughs of the past decade are essentially democratizing access to QML. threefold: (a) an increased computational resources, (b) the availability of large-scale data, and (c) the emergence Given the close relationship between the fields of ML and of development tools that abstract away low-level complexity. QML, we strive for high compatibility with already available While these factors have enabled remarkable breakthroughs, tools.

Self-supervised representation learning often uses data augmentations to induce some invariance to "style" attributes of the data. However, with downstream tasks generally unknown at training time, it is difficult to deduce a priori which attributes of the data are indeed "style" and can be safely discarded. To address this, we introduce a more principled approach that seeks to disentangle style features rather than discard them. The key idea is to add multiple style embedding spaces where: (i) each is invariant to all-but-one augmentation; and (ii) joint entropy is maximized. We formalize our structured data-augmentation procedure from a causal latent-variable-model perspective, and prove identifiability of both content and (multiple blocks of) style variables. We empirically demonstrate the benefits of our approach on synthetic datasets and then present promising but limited results on ImageNet.