Sharpness-Aware Minimization (SAM) has been instrumental in improving deep neural network training by minimizing both training loss and loss sharpness. Despite the practical success, the mechanisms behind SAM's generalization enhancements remain elusive, limiting its progress in deep learning optimization. In this work, we investigate SAM's core components for generalization improvement and introduce "Friendly-SAM" (F-SAM) to further enhance SAM's generalization. Our investigation reveals the key role of batch-specific stochastic gradient noise within the adversarial perturbation, i.e., the current minibatch gradient, which significantly influences SAM's generalization performance. By decomposing the adversarial perturbation in SAM into full gradient and stochastic gradient noise components, we discover that relying solely on the full gradient component degrades generalization while excluding it leads to improved performance. The possible reason lies in the full gradient component's increase in sharpness loss for the entire dataset, creating inconsistencies with the subsequent sharpness minimization step solely on the current minibatch data. Inspired by these insights, F-SAM aims to mitigate the negative effects of the full gradient component. It removes the full gradient estimated by an exponentially moving average (EMA) of historical stochastic gradients, and then leverages stochastic gradient noise for improved generalization. Moreover, we provide theoretical validation for the EMA approximation and prove the convergence of F-SAM on non-convex problems. Extensive experiments demonstrate the superior generalization performance and robustness of F-SAM over vanilla SAM. Code is available at https://github.com/nblt/F-SAM.

Automated feature extraction from MRI brain scans and diagnosis of Alzheimer's disease are ongoing challenges. With advances in 3D imaging technology, 3D data acquisition is becoming more viable and efficient than its 2D counterpart. Rather than using feature-based vectors, in this paper, for the first time, we suggest a pipeline to extract novel covariance-based descriptors from the cortical surface using the Ricci energy optimization. The covariance descriptors are components of the nonlinear manifold of symmetric positive-definite matrices, thus we focus on using the Gaussian radial basis function to apply manifold-based classification to the 3D shape problem. Applying this novel signature to the analysis of abnormal cortical brain morphometry allows for diagnosing Alzheimer's disease. Experimental studies performed on about two hundred 3D MRI brain models, gathered from Alzheimer's Disease Neuroimaging Initiative (ADNI) dataset demonstrate the effectiveness of our descriptors in achieving remarkable classification accuracy.

Dynamical Systems (DS) are an effective and powerful means of shaping high-level policies for robotics control. They provide robust and reactive control while ensuring the stability of the driving vector field. The increasing complexity of real-world scenarios necessitates DS with a higher degree of non-linearity, along with the ability to adapt to potential changes in environmental conditions, such as obstacles. Current learning strategies for DSs often involve a trade-off, sacrificing either stability guarantees or offline computational efficiency in order to enhance the capabilities of the learned DS. Online local adaptation to environmental changes is either not taken into consideration or treated as a separate problem. In this paper, our objective is to introduce a method that enhances the complexity of the learned DS without compromising efficiency during training or stability guarantees. Furthermore, we aim to provide a unified approach for seamlessly integrating the initially learned DS's non-linearity with any local non-linearities that may arise due to changes in the environment. We propose a geometrical approach to learn asymptotically stable non-linear DS for robotics control. Each DS is modeled as a harmonic damped oscillator on a latent manifold. By learning the manifold's Euclidean embedded representation, our approach encodes the non-linearity of the DS within the curvature of the space. Having an explicit embedded representation of the manifold allows us to showcase obstacle avoidance by directly inducing local deformations of the space. We demonstrate the effectiveness of our methodology through two scenarios: first, the 2D learning of synthetic vector fields, and second, the learning of 3D robotic end-effector motions in real-world settings.

Alcohol consumption has a significant impact on individuals' health, with even more pronounced consequences when consumption becomes excessive. One approach to promoting healthier drinking habits is implementing just-in-time interventions, where timely notifications indicating intoxication are sent during heavy drinking episodes. However, the complexity or invasiveness of an intervention mechanism may deter an individual from using them in practice. Previous research tackled this challenge using collected motion data and conventional Machine Learning (ML) algorithms to classify heavy drinking episodes, but with impractical accuracy and computational efficiency for mobile devices. Consequently, we have elected to use Hyperdimensional Computing (HDC) to design a just-in-time intervention approach that is practical for smartphones, smart wearables, and IoT deployment. HDC is a framework that has proven results in processing real-time sensor data efficiently. This approach offers several advantages, including low latency, minimal power consumption, and high parallelism. We explore various HDC encoding designs and combine them with various HDC learning models to create an optimal and feasible approach for mobile devices. Our findings indicate an accuracy rate of 89\%, which represents a substantial 12\% improvement over the current state-of-the-art.

Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph representation learning. Specifically, constructing graphs that effectively capture the complete geometric information of crystals and handle chiral crystals remains an unsolved and challenging problem. In this paper, we introduce a novel approach that utilizes the periodic patterns of unit cells to establish the lattice-based representation for each atom, enabling efficient and expressive graph representations of crystals. Furthermore, we propose ComFormer, a SE(3) transformer designed specifically for crystalline materials. ComFormer includes two variants; namely, iComFormer that employs invariant geometric descriptors of Euclidean distances and angles, and eComFormer that utilizes equivariant vector representations. Experimental results demonstrate the state-of-the-art predictive accuracy of ComFormer variants on various tasks across three widely-used crystal benchmarks. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS). However, the current reliance on traditional, costly, and time-consuming trial-and-error experimental methods poses practical challenges. In this regard, computational approaches based on quantum mechanics, such as density functional theory (DFT), have made significant contributions for predicting the physical and chemical properties of materials to guide materials discovery experiments. However, these crystal graph representations have limitations in distinguishing different crystalline materials. In other words, they cannot guarantee to capture the complete geometric information of input crystal structures, and may map different crystal structures with different properties to the same graph representation and produce the identical property predictions. Illustrative examples and detailed discussions can be found in Appendix A.1. While graph representations that can capture any structural differences in small molecules have been investigated in previous works (Wang et al., 2022; Klicpera et al., 2021), these methods fail short to capture periodic patterns of crystals and cannot maintain geometric completeness for crystals.

The rise of synoptic sky surveys has ushered in an era of big data in time-domain astronomy, making data science and machine learning essential tools for studying celestial objects. Tree-based (e.g. Random Forests) and deep learning models represent the current standard in the field. We explore the use of different distance metrics to aid in the classification of objects. For this, we developed a new distance metric based classifier called DistClassiPy. The direct use of distance metrics is an approach that has not been explored in time-domain astronomy, but distance-based methods can aid in increasing the interpretability of the classification result and decrease the computational costs. In particular, we classify light curves of variable stars by comparing the distances between objects of different classes. Using 18 distance metrics applied to a catalog of 6,000 variable stars in 10 classes, we demonstrate classification and dimensionality reduction. We show that this classifier meets state-of-the-art performance but has lower computational requirements and improved interpretability. We have made DistClassiPy open-source and accessible at https://pypi.org/project/distclassipy/ with the goal of broadening its applications to other classification scenarios within and beyond astronomy.

Predicting physical properties of materials from their crystal structures is a fundamental problem in materials science. In peripheral areas such as the prediction of molecular properties, fully connected attention networks have been shown to be successful. However, unlike these finite atom arrangements, crystal structures are infinitely repeating, periodic arrangements of atoms, whose fully connected attention results in infinitely connected attention. In this work, we show that this infinitely connected attention can lead to a computationally tractable formulation, interpreted as neural potential summation, that performs infinite interatomic potential summations in a deeply learned feature space. We then propose a simple yet effective Transformer-based encoder architecture for crystal structures called Crystalformer. Compared to an existing Transformer-based model, the proposed model requires only 29.4% of the number of parameters, with minimal modifications to the original Transformer architecture. Despite the architectural simplicity, the proposed method outperforms state-of-the-art methods for various property regression tasks on the Materials Project and JARVIS-DFT datasets.

A fundamental problem in decision-making systems is the presence of inequity across demographic lines. However, inequity can be difficult to quantify, particularly if our notion of equity relies on hard-to-measure notions like risk (e.g., equal access to treatment for those who would die without it). Auditing such inequity requires accurate measurements of individual risk, which is difficult to estimate in the realistic setting of unobserved confounding. In the case that these unobservables "explain" an apparent disparity, we may understate or overstate inequity. In this paper, we show that one can still give informative bounds on allocation rates among high-risk individuals, even while relaxing or (surprisingly) even when eliminating the assumption that all relevant risk factors are observed. We utilize the fact that in many real-world settings (e.g., the introduction of a novel treatment) we have data from a period prior to any allocation, to derive unbiased estimates of risk. We demonstrate the effectiveness of our framework on a real-world study of Paxlovid allocation to COVID-19 patients, finding that observed racial inequity cannot be explained by unobserved confounders of the same strength as important observed covariates.

In this paper we explore domain adaptation through optimal transport. We propose a novel approach, where we model the data distributions through Gaussian mixture models. This strategy allows us to solve continuous optimal transport through an equivalent discrete problem. The optimal transport solution gives us a matching between source and target domain mixture components. From this matching, we can map data points between domains, or transfer the labels from the source domain components towards the target domain. We experiment with 2 domain adaptation benchmarks in fault diagnosis, showing that our methods have state-of-the-art performance.

Multivariate matching algorithms "pair" similar study units in an observational study to remove potential bias and confounding effects caused by the absence of randomizations. In one-to-one multivariate matching algorithms, a large number of "pairs" to be matched could mean both the information from a large sample and a large number of tasks, and therefore, to best match the pairs, such a matching algorithm with efficiency and comparatively limited auxiliary matching knowledge provided through a "training" set of paired units by domain experts, is practically intriguing. We proposed a novel one-to-one matching algorithm based on a quadratic score function $S_{\beta}(x_i,x_j)= \beta^T (x_i-x_j)(x_i-x_j)^T \beta$. The weights $\beta$, which can be interpreted as a variable importance measure, are designed to minimize the score difference between paired training units while maximizing the score difference between unpaired training units. Further, in the typical but intricate case where the training set is much smaller than the unpaired set, we propose a \underline{s}emisupervised \underline{c}ompanion \underline{o}ne-\underline{t}o-\underline{o}ne \underline{m}atching \underline{a}lgorithm (SCOTOMA) that makes the best use of the unpaired units. The proposed weight estimator is proved to be consistent when the truth matching criterion is indeed the quadratic score function. When the model assumptions are violated, we demonstrate that the proposed algorithm still outperforms some popular competing matching algorithms through a series of simulations. We applied the proposed algorithm to a real-world study to investigate the effect of in-person schooling on community Covid-19 transmission rate for policy making purpose.