Secrecy Performance Analysis of RIS-aided Communication System with Randomly Flying Eavesdroppers

In this letter, we analyze the secrecy performance of a reconfigurable intelligent surface (RIS)-aided communication system with spatially random unmanned aerial vehicles (UAVs) acting as eavesdroppers. We consider the scenarios where the base station (BS) is equipped with single and multiple antennas.The signal-to-noise ratios (SNRs) of the legitimate user and the eavesdroppers are derived analytically and approximated through a computationally effective method. The ergodic secrecy capacity is approximated and derived in closed-form expressions.Simulation results validate the accuracy of the analytical and approximate expressions and show the security-enhanced effect of the deployment of the RIS.

Learning idempotent representation for subspace clustering

The critical point for the successes of spectral-type subspace clustering algorithms is to seek reconstruction coefficient matrices which can faithfully reveal the subspace structures of data sets. An ideal reconstruction coefficient matrix should have two properties: 1) it is block diagonal with each block indicating a subspace; 2) each block is fully connected. Though there are various spectral-type subspace clustering algorithms have been proposed, some defects still exist in the reconstruction coefficient matrices constructed by these algorithms. We find that a normalized membership matrix naturally satisfies the above two conditions. Therefore, in this paper, we devise an idempotent representation (IDR) algorithm to pursue reconstruction coefficient matrices approximating normalized membership matrices. IDR designs a new idempotent constraint for reconstruction coefficient matrices. And by combining the doubly stochastic constraints, the coefficient matrices which are closed to normalized membership matrices could be directly achieved. We present the optimization algorithm for solving IDR problem and analyze its computation burden as well as convergence. The comparisons between IDR and related algorithms show the superiority of IDR. Plentiful experiments conducted on both synthetic and real world datasets prove that IDR is an effective and efficient subspace clustering algorithm.

Materials Transformers Language Models for Generative Materials Design: a benchmark study

Pre-trained transformer language models on large unlabeled corpus have produced state-of-the-art results in natural language processing, organic molecule design, and protein sequence generation. However, no such models have been applied to learn the composition patterns of inorganic materials. Here we train a series of seven modern transformer language models (GPT, GPT-2, GPT-Neo, GPT-J, BLMM, BART, and RoBERTa) using the expanded formulas from material deposited in the ICSD, OQMD, and Materials Projects databases. Six different datasets with/out non-charge-neutral or balanced electronegativity samples are used to benchmark the performances and uncover the generation biases of modern transformer models for the generative design of materials compositions. Our extensive experiments showed that the causal language models based materials transformers can generate chemically valid materials compositions with as high as 97.54\% to be charge neutral and 91.40\% to be electronegativity balanced, which has more than 6 times higher enrichment compared to a baseline pseudo-random sampling algorithm. These models also demonstrate high novelty and their potential in new materials discovery has been proved by their capability to recover the leave-out materials. We also find that the properties of the generated samples can be tailored by training the models with selected training sets such as high-bandgap materials. Our experiments also showed that different models each have their own preference in terms of the properties of the generated samples and their running time complexity varies a lot. We have applied our materials transformer models to discover a set of new materials as validated using DFT calculations.

Crystal Transformer: Self-learning neural language model for Generative and Tinkering Design of Materials

Self-supervised neural language models have recently achieved unprecedented success, from natural language processing to learning the languages of biological sequences and organic molecules. These models have demonstrated superior performance in the generation, structure classification, and functional predictions for proteins and molecules with learned representations. However, most of the masking-based pre-trained language models are not designed for generative design, and their black-box nature makes it difficult to interpret their design logic. Here we propose BLMM Crystal Transformer, a neural network based probabilistic generative model for generative and tinkering design of inorganic materials. Our model is built on the blank filling language model for text generation and has demonstrated unique advantages in learning the "materials grammars" together with high-quality generation, interpretability, and data efficiency. It can generate chemically valid materials compositions with as high as 89.7\% charge neutrality and 84.8\% balanced electronegativity, which are more than 4 and 8 times higher compared to a pseudo random sampling baseline. The probabilistic generation process of BLMM allows it to recommend tinkering operations based on learned materials chemistry and makes it useful for materials doping. Combined with the TCSP crysal structure prediction algorithm, We have applied our model to discover a set of new materials as validated using DFT calculations. Our work thus brings the unsupervised transformer language models based generative artificial intelligence to inorganic materials. A user-friendly web app has been developed for computational materials doping and can be accessed freely at \url{www.materialsatlas.org/blmtinker}.

Predicting Lattice Phonon Vibrational Frequencies Using Deep Graph Neural Networks

Lattice vibration frequencies are related to many important materials properties such as thermal and electrical conductivity as well as superconductivity. However, computational calculation of vibration frequencies using density functional theory (DFT) methods is too computationally demanding for a large number of samples in materials screening. Here we propose a deep graph neural network-based algorithm for predicting crystal vibration frequencies from crystal structures with high accuracy. Our algorithm addresses the variable dimension of vibration frequency spectrum using the zero padding scheme. Benchmark studies on two data sets with 15,000 and 35,552 samples show that the aggregated $R^2$ scores of the prediction reaches 0.554 and 0.724 respectively. Our work demonstrates the capability of deep graph neural networks to learn to predict phonon spectrum properties of crystal structures in addition to phonon density of states (DOS) and electronic DOS in which the output dimension is constant.

Scalable deeper graph neural networks for high-performance materials property prediction

Machine learning (ML) based materials discovery has emerged as one of the most promising approaches for breakthroughs in materials science. While heuristic knowledge based descriptors have been combined with ML algorithms to achieve good performance, the complexity of the physicochemical mechanisms makes it urgently needed to exploit representation learning from either compositions or structures for building highly effective materials machine learning models. Among these methods, the graph neural networks have shown the best performance by its capability to learn high-level features from crystal structures. However, all these models suffer from their inability to scale up the models due to the over-smoothing issue of their message-passing GNN architecture. Here we propose a novel graph attention neural network model DeeperGATGNN with differentiable group normalization and skip-connections, which allows to train very deep graph neural network models (e.g. 30 layers compared to 3-9 layers in previous works). Through systematic benchmark studies over six benchmark datasets for energy and band gap predictions, we show that our scalable DeeperGATGNN model needs little costly hyper-parameter tuning for different datasets and achieves the state-of-the-art prediction performances over five properties out of six with up to 10\% improvement. Our work shows that to deal with the high complexity of mapping the crystal materials structures to their properties, large-scale very deep graph neural networks are needed to achieve robust performances.

Online Estimation and Coverage Control with Heterogeneous Sensing Information

Heterogeneous multi-robot sensing systems are able to characterize physical processes more comprehensively than homogeneous systems. Access to multiple modalities of sensory data allow such systems to fuse information between complementary sources and learn richer representations of a phenomenon of interest. Often, these data are correlated but vary in fidelity, i.e., accuracy (bias) and precision (noise). Low-fidelity data may be more plentiful, while high-fidelity data may be more trustworthy. In this paper, we address the problem of multi-robot online estimation and coverage control by combining low- and high-fidelity data to learn and cover a sensory function of interest. We propose two algorithms for this task of heterogeneous learning and coverage -- namely Stochastic Sequencing of Multi-fidelity Learning and Coverage (SMLC) and Deterministic Sequencing of Multi-fidelity Learning and Coverage (DMLC) -- and prove that they converge asymptotically. In addition, we demonstrate the empirical efficacy of SMLC and DMLC through numerical simulations.

Discrete-time Contraction-based Control of Nonlinear Systems with Parametric Uncertainties using Neural Networks

Flexible manufacturing in the process industry requires control systems to achieve time-varying setpoints (e.g., product specifications) based on market demand. Contraction theory provides a useful framework for reference-independent system analysis and tracking control for nonlinear systems. However, determination of the control contraction metrics and control laws can be very difficult for general nonlinear systems. This work develops an approach to discrete-time contraction analysis and control using neural networks. The methodology involves training a neural network to learn a contraction metric and feedback gain. The resulting contraction-based controller embeds the trained neural network and is capable of achieving efficient tracking of time-varying references, with a full range of model uncertainty, without the need for controller structure redesign. This is a robust approach that can deal with bounded parametric uncertainties in the process model, which are commonly encountered in industrial (chemical) processes. Simulation examples are provided to illustrate the above approach.

Regret Analysis of Distributed Gaussian Process Estimation and Coverage

We study the problem of distributed multi-robot coverage over an unknown, nonuniform sensory field. Modeling the sensory field as a realization of a Gaussian Process and using Bayesian techniques, we devise a policy which aims to balance the tradeoff between learning the sensory function and covering the environment. We propose an adaptive coverage algorithm called Deterministic Sequencing of Learning and Coverage (DSLC) that schedules learning and coverage epochs such that its emphasis gradually shifts from exploration to exploitation while never fully ceasing to learn. Using a novel definition of coverage regret which characterizes overall coverage performance of a multi-robot team over a time horizon $T$, we analyze DSLC to provide an upper bound on expected cumulative coverage regret. Finally, we illustrate the empirical performance of the algorithm through simulations of the coverage task over an unknown distribution of wildfires.

Nonstationary Stochastic Multiarmed Bandits: UCB Policies and Minimax Regret

We study the nonstationary stochastic Multi-Armed Bandit (MAB) problem in which the distribution of rewards associated with each arm are assumed to be time-varying and the total variation in the expected rewards is subject to a variation budget. The regret of a policy is defined by the difference in the expected cumulative rewards obtained using the policy and using an oracle that selects the arm with the maximum mean reward at each time. We characterize the performance of the proposed policies in terms of the worst-case regret, which is the supremum of the regret over the set of reward distribution sequences satisfying the variation budget. We extend Upper-Confidence Bound (UCB)-based policies with three different approaches, namely, periodic resetting, sliding observation window and discount factor and show that they are order-optimal with respect to the minimax regret, i.e., the minimum worst-case regret achieved by any policy. We also relax the sub-Gaussian assumption on reward distributions and develop robust versions the proposed polices that can handle heavy-tailed reward distributions and maintain their performance guarantees.