Machine learning techniques can provide an efficient and accurate means of predicting possible drug-drug interactions and combat the growing problem of adverse drug interactions. Most existing models for predicting interactions rely on the chemical properties of drugs. While such models can be accurate, the required properties are not always available. Results: In this article we address the drug-drug interaction issue as a link prediction problem and extend a method proposed by Shtar et al [1], which uses artificial neural networks and propagation over graph nodes in order to consider specific interactions when detecting drug-drug interactions. After extracting and analyzing the possible interactions, a table which presents the interactions as a one-hot vector between each pair of drugs is created. Then, a deep neural network (DNN) is used as a predictor.

We consider the momentum stochastic gradient descent scheme (MSGD) and its continuous-in-time counterpart in the context of non-convex optimization. We show almost sure exponential convergence of the objective function value for target functions that are Lipschitz continuous and satisfy the Polyak-Lojasiewicz inequality on the relevant domain, and under assumptions on the stochastic noise that are motivated by overparameterized supervised learning applications.

We present a system for estimating the friction of the pavement surface at any curved road section, by arriving at a consensus estimate, based on data from vehicles that have recently passed through that section. This estimate can help following vehicles. To keep costs down, we depend only on standard automotive sensors, such as the IMU, and sensors for the steering angle and wheel speeds. Our system's workflow consists of: (i) processing of measurements from existing vehicular sensors, to implement a virtual sensor that captures the effect of low friction on the vehicle, (ii) transmitting short kinematic summaries from vehicles to a road side unit (RSU), using V2X communication, and (iii) estimating the friction coefficients, by running a machine learning regressor at the RSU, on summaries from individual vehicles, and then combining several such estimates. In designing and implementing our system over a road network, we face two key questions: (i) should each individual road section have a local friction coefficient regressor, or can we use a global regressor that covers all the possible road sections? and (ii) how accurate are the resulting regressor estimates? We test the performance of design variations of our solution, using simulations on the commercial package Dyna4. We consider a single vehicle type with varying levels of tyre wear, and a range of road friction coefficients. We find that: (a) only a marginal loss of accuracy is incurred in using a global regressor as compared to local regressors, (b) the consensus estimate at the RSU has a worst case error of about ten percent, if the combination is based on at least fifty recently passed vehicles, and (c) our regressors have root mean square (RMS) errors that are less than five percent. The RMS error rate of our system is half as that of a commercial friction estimation service.

There is a lack of consensus within the literature as to how `fairness' of algorithmic systems can be measured, and different metrics can often be at odds. In this paper, we approach this task by drawing on the ethical frameworks of utilitarianism and John Rawls. Informally, these two theories of distributive justice measure the `good' as either a population's sum of utility, or worst-off outcomes, respectively. We present a parameterized class of objective functions that interpolates between these two (possibly) conflicting notions of the `good'. This class is shown to represent a relaxation of the Rawlsian `veil of ignorance', and its sequence of optimal solutions converges to both a utilitarian and Rawlsian optimum. Several other properties of this class are studied, including: 1) a relationship to regularized optimization, 2) feasibility of consistent estimation, and 3) algorithmic cost. In several real-world datasets, we compute optimal solutions and construct the tradeoff between utilitarian and Rawlsian notions of the `good'. Empirically, we demonstrate that increasing model complexity can manifest strict improvements to both measures of the `good'. This work suggests that the proper degree of `fairness' can be informed by a designer's preferences over the space of induced utilitarian and Rawlsian `good'.

Federated Learning (FL) is a distributed machine learning framework to alleviate the data silos, where decentralized clients collaboratively learn a global model without sharing their private data. However, the clients' Non-Independent and Identically Distributed (Non-IID) data negatively affect the trained model, and clients with different numbers of local updates may cause significant gaps to the local gradients in each communication round. In this paper, we propose a Federated Vectorized Averaging (FedVeca) method to address the above problem on Non-IID data. Specifically, we set a novel objective for the global model which is related to the local gradients. The local gradient is defined as a bi-directional vector with step size and direction, where the step size is the number of local updates and the direction is divided into positive and negative according to our definition. In FedVeca, the direction is influenced by the step size, thus we average the bi-directional vectors to reduce the effect of different step sizes. Then, we theoretically analyze the relationship between the step sizes and the global objective, and obtain upper bounds on the step sizes per communication round. Based on the upper bounds, we design an algorithm for the server and the client to adaptively adjusts the step sizes that make the objective close to the optimum. Finally, we conduct experiments on different datasets, models and scenarios by building a prototype system, and the experimental results demonstrate the effectiveness and efficiency of the FedVeca method.

A soft tree is an actively studied variant of a decision tree that updates splitting rules using the gradient method. Although soft trees can take various architectures, their impact is not theoretically well known. In this paper, we formulate and analyze the Neural Tangent Kernel (NTK) induced by soft tree ensembles for arbitrary tree architectures. This kernel leads to the remarkable finding that only the number of leaves at each depth is relevant for the tree architecture in ensemble learning with an infinite number of trees. In other words, if the number of leaves at each depth is fixed, the training behavior in function space and the generalization performance are exactly the same across different tree architectures, even if they are not isomorphic. We also show that the NTK of asymmetric trees like decision lists does not degenerate when they get infinitely deep. This is in contrast to the perfect binary trees, whose NTK is known to degenerate and leads to worse generalization performance for deeper trees.

Generative graph self-supervised learning (SSL) aims to learn node representations by reconstructing the input graph data. However, most existing methods focus on unsupervised learning tasks only and very few work has shown its superiority over the state-of-the-art graph contrastive learning (GCL) models, especially on the classification task. While a very recent model has been proposed to bridge the gap, its performance on unsupervised learning tasks is still unknown. In this paper, to comprehensively enhance the performance of generative graph SSL against other GCL models on both unsupervised and supervised learning tasks, we propose the SeeGera model, which is based on the family of self-supervised variational graph auto-encoder (VGAE). Specifically, SeeGera adopts the semi-implicit variational inference framework, a hierarchical variational framework, and mainly focuses on feature reconstruction and structure/feature masking. On the one hand, SeeGera co-embeds both nodes and features in the encoder and reconstructs both links and features in the decoder. Since feature embeddings contain rich semantic information on features, they can be combined with node embeddings to provide fine-grained knowledge for feature reconstruction. On the other hand, SeeGera adds an additional layer for structure/feature masking to the hierarchical variational framework, which boosts the model generalizability. We conduct extensive experiments comparing SeeGera with 9 other state-of-the-art competitors. Our results show that SeeGera can compare favorably against other state-of-the-art GCL methods in a variety of unsupervised and supervised learning tasks.

Obesity is a major health problem, increasing the risk of various major chronic diseases, such as diabetes, cancer, and stroke. While the role of obesity identified by cross-sectional BMI recordings has been heavily studied, the role of BMI trajectories is much less explored. In this study, we use a machine-learning approach to subtype individuals' risk of developing 18 major chronic diseases by using their BMI trajectories extracted from a large and geographically diverse EHR dataset capturing the health status of around two million individuals for a period of six years. We define nine new interpretable and evidence-based variables based on the BMI trajectories to cluster the patients into subgroups using the k-means clustering method. We thoroughly review each cluster's characteristics in terms of demographic, socioeconomic, and physiological measurement variables to specify the distinct properties of the patients in the clusters. In our experiments, the direct relationship of obesity with diabetes, hypertension, Alzheimer's, and dementia has been re-established and distinct clusters with specific characteristics for several of the chronic diseases have been found to be conforming or complementary to the existing body of knowledge.

The study of adaptive data analysis examines how many statistical queries can be answered accurately using a fixed dataset while avoiding false discoveries (statistically inaccurate answers). In this paper, we tackle a question that precedes the field of study: Is data only valuable when it provides accurate answers to statistical queries? To answer this question, we use Stochastic Convex Optimization as a case study. In this model, algorithms are considered as analysts who query an estimate of the gradient of a noisy function at each iteration and move towards its minimizer. It is known that $O(1/\epsilon^2)$ examples can be used to minimize the objective function, but none of the existing methods depend on the accuracy of the estimated gradients along the trajectory. Therefore, we ask: How many samples are needed to minimize a noisy convex function if we require $\epsilon$-accurate estimates of $O(1/\epsilon^2)$ gradients? Or, might it be that inaccurate gradient estimates are \emph{necessary} for finding the minimum of a stochastic convex function at an optimal statistical rate? We provide two partial answers to this question. First, we show that a general analyst (queries that may be maliciously chosen) requires $\Omega(1/\epsilon^3)$ samples, ruling out the possibility of a foolproof mechanism. Second, we show that, under certain assumptions on the oracle, $\tilde \Omega(1/\epsilon^{2.5})$ samples are necessary for gradient descent to interact with the oracle. Our results are in contrast to classical bounds that show that $O(1/\epsilon^2)$ samples can optimize the population risk to an accuracy of $O(\epsilon)$, but with spurious gradients.

We introduce adversarial learning methods for data-driven generative modeling of the dynamics of $n^{th}$-order stochastic systems. Our approach builds on Generative Adversarial Networks (GANs) with generative model classes based on stable $m$-step stochastic numerical integrators. We introduce different formulations and training methods for learning models of stochastic dynamics based on observation of trajectory samples. We develop approaches using discriminators based on Maximum Mean Discrepancy (MMD), training protocols using conditional and marginal distributions, and methods for learning dynamic responses over different time-scales. We show how our approaches can be used for modeling physical systems to learn force-laws, damping coefficients, and noise-related parameters. The adversarial learning approaches provide methods for obtaining stable generative models for dynamic tasks including long-time prediction and developing simulations for stochastic systems.