arXiv subjects

Lai Wei

Publications and source records attributed to Lai Wei.

At least 91 records · Page 5Linked to original sources

arXiv2022

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.

cs.IT↗

arXiv2022

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.

cs.LG↗

arXiv2022

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.

cond-mat.mtrl-sci↗

arXiv2022

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

In response to the continuously changing feedstock supply and market demand for products with different specifications, the processes need to be operated at time-varying operating conditions and targets (e.g., setpoints) to improve the process economy, in contrast to traditional process operations around predetermined equilibriums. In this paper, a contraction theory-based control approach using neural networks is developed for nonlinear chemical processes to achieve time-varying reference tracking. This approach leverages the universal approximation characteristics of neural networks with discrete-time contraction analysis and control. It involves training a neural network to learn a contraction metric and differential feedback gain, that is embedded in a contraction-based controller. A second, separate neural network is also incorporated into the control-loop to perform online learning of uncertain system model parameters. The resulting control scheme is capable of achieving efficient offset-free tracking of time-varying references, with a full range of model uncertainty, without the need for controller structure redesign as the reference changes. This is a robust approach that can deal with bounded parametric uncertainties in the process model, which are commonly encountered in industrial (chemical) processes. This approach also ensures the process stability during online simultaneous learning and control. Simulation examples are provided to illustrate the above approach.

eess.SY↗

arXiv2022

A Contraction-constrained Model Predictive Control for Nonlinear Processes using Disturbance Forecasts

Model predictive control (MPC) has become the most widely used advanced control method in process industry. In many cases, forecasts of the disturbances are available, e.g., predicted renewable power generation based on weather forecast. While the predictions of disturbances may not be accurate, utilizing the information can significantly improve the control performance in response to the disturbances. By exploiting process and disturbance models, future system behaviour can be predicted and used to optimise control actions via minimisation of an economical cost function which incorporates these predictions. However, stability guarantee of the resulting closed-loop system is often difficult in this approach when the processes are nonlinear. Proposed in the following article is a contraction-constrained predictive controller which optimises process economy whilst ensuring stabilisation to operating targets subject to disturbance measurements and forecasts.

eess.SY↗

arXiv2022

Contraction Analysis and Control Synthesis for Discrete-time Nonlinear Processes

Shifting away from the traditional mass production approach, the process industry is moving towards more agile, cost-effective and dynamic process operation (next-generation smart plants). This warrants the development of control systems for nonlinear chemical processes to be capable of tracking time-varying setpoints to produce products with different specifications as per market demand and deal with variations in the raw materials and utility (e.g., energy). This article presents a systematic approach to the implementation of contraction-based control for discrete-time nonlinear processes. Through the differential dynamic system framework, the contraction conditions to ensure the exponential convergence to feasible time-varying references are derived. The discrete-time differential dissipativity condition is further developed, which can be used for control designs for disturbance rejection. Computationally tractable equivalent conditions are then derived and additionally transformed into an SOS programming problem, such that a discrete-time control contraction metric and stabilising feedback controller can be jointly obtained. Synthesis and implementation details are provided and demonstrated through a numerical case study.

eess.SY↗

arXiv2022

Adaptive Contraction-based Control of Uncertain Nonlinear Processes using Neural Networks

Driven by the flexible manufacturing trend in the process control industry and the uncertain nature of chemical process models, this article aims to achieve offset-free tracking for a family of uncertain nonlinear systems (e.g., using process models with parametric uncertainties) with adaptable performance. The proposed adaptive control approach incorporates into the control loop an adaptive neural network embedded contraction-based controller (to ensure convergence to time-varying references) and an online parameter identification module coupled with reference generation (to ensure modelled parameters converge those of the physical system). The integrated learning and control approach involves training a state and parameter dependent neural network to learn a contraction metric parameterized by the uncertain parameter and a differential feedback gain. This neural network is then embedded in an adaptive contraction-based control law which is updated by parameter estimates online. As uncertain parameter estimates converge to the corresponding physical values, offset-free tracking, simultaneously with improved convergence rates, can be achieved, resulting in a flexible, efficient and less conservative approach to the reference tracking control of uncertain nonlinear processes. An illustrative example is included to demonstrate the overall approach. An illustrative example is included to demonstrate the overall approach.

eess.SY↗

arXiv2022

A Contraction-constrained Model Predictive Control for Multi-timescale Nonlinear Processes

Many chemical processes exhibit diverse timescale dynamics with a strong coupling between timescale sensitive variables. Model predictive control with a non-uniformly spaced optimisation horizon is an effective approach to multi-timescale control and offers opportunities for reduced computational complexity. In such an approach the fast, moderate and slow dynamics can be included in the optimisation problem by implementing smaller time intervals earlier in the prediction horizon and increasingly larger intervals towards the end of the prediction. In this paper, a reference-flexible condition is developed based on the contraction theory to provide a stability guarantee for a nonlinear system under non-uniform prediction horizons.

eess.SY↗

arXiv2022

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}.

cond-mat.mtrl-sci↗

arXiv2022

DeepXRD, a Deep Learning Model for Predicting of XRD spectrum from Materials Composition

One of the long-standing problems in materials science is how to predict a material's structure and then its properties given only its composition. Experimental characterization of crystal structures has been widely used for structure determination, which is however too expensive for high-throughput screening. At the same time, directly predicting crystal structures from compositions remains a challenging unsolved problem. Herein we propose a deep learning algorithm for predicting the XRD spectrum given only the composition of a material, which can then be used to infer key structural features for downstream structural analysis such as crystal system or space group classification or crystal lattice parameter determination or materials property predictions. Benchmark studies on two datasets show that our DeepXRD algorithm can achieve good performance for XRD prediction as evaluated over our test sets. It can thus be used in high-throughput screening in the huge materials composition space for new materials discovery.

cond-mat.mtrl-sci↗

arXiv2021

TCSP: a Template based crystal structure prediction algorithm and web server for materials discovery

Fast and accurate crystal structure prediction (CSP) algorithms and web servers are highly desirable for exploring and discovering new materials out of the infinite design space. However, currently, the computationally expensive first principle calculation based crystal structure prediction algorithms are applicable to relatively small systems and are out of reach of most materials researchers due to the requirement of high computing resources or the software cost related to ab initio code such as VASP. Several computational teams have used an element substitution approach for generating or predicting new structures, but usually in an ad hoc way. Here we develop a template based crystal structure prediction algorithm (TCSP) and its companion web server, which makes this tool to be accessible to all materials researchers. Our algorithm uses elemental/chemical similarity and oxidation states to guide the selection of template structures and then rank them based on the substitution compatibility and can return multiple predictions with ranking scores in a few minutes. Benchmark study on the ~98,290 formulas of the Materials Project database using leave-one-out evaluation shows that our algorithm can achieve high accuracy (for 13,145 target structures, TCSP predicted their structures with RMSD < 0.1) for a large portion of the formulas. We have also used TCSP to discover new materials of the Ga-B-N system showing its potential for high-throughput materials discovery. Our user-friendly web app TCSP can be accessed freely at \url{www.materialsatlas.org/crystalstructure} on our MaterialsAtlas.org web app platform.

cond-mat.mtrl-sci↗

arXiv2021

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.

cond-mat.mtrl-sci↗

arXiv2021

A Two-stage Pricing Strategy Considering Learning Effects and Word-of-Mouth

This paper proposes a two-stage pricing strategy for nondurable (such as typical electronics) products, where retail price is cut down at certain time points of the product lifecycle. We consider learning effect of electronic products that, with the accumulation of production, average production cost decreases over time as manufacturers get familiar with the production process. Moreover, word-of-mouth (WOM) of existing customers is used to analyze future demand, which is sensitive to the difference between the actual reliability and the perceived reliability of products. We theoretically prove the existence and uniqueness of the optimal switch time between the two stages and the optimal price in each stage. In addition, warranty as another important factor of electronic products is also considered, whose interaction with word-of-mouth as well as the corresponding influences on total profit are analyzed. Interestingly, our findings indicate that (1) the main reason for manufacturers to cut down prices for electronic products pertains to the learning effects; (2) even through both internal factors (e.g., the learning effects of manufacturers) and external factors (e.g., the price elasticity of customers) have impacts on product price, their influence on manufacturer's profit is widely divergent; (3) generally warranty weakens the influence of external advertising on the reliability estimate, because warranty price only partially reflects the actual reliability information of products; (4) and the optimal warranty price can increase the profits for the manufacturer by approximately 10%.

econ.GN↗

arXiv2021

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.

cond-mat.mtrl-sci↗

arXiv2021

MHD analysis on the physical designs of CFETR and HFRC

The China Fusion Engineering Test Reactor (CFETR) and the Huazhong Field Reversed Configuration (HFRC), currently both under intensive physical and engineering designs in China, are the two major projects representative of the low-density steady-state and high-density pulsed pathways to fusion. One of the primary tasks of the physics designs for both CFETR and HFRC is the assessment and analysis of the magnetohydrodynamic (MHD) stability of the proposed design schemes. Comprehensive efforts on the assessment of MHD stability of CFETR and HFRC baseline scenarios have led to preliminary progresses that may further benefit engineering designs.

physics.plasm-ph↗

arXiv2021

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.

cs.RO↗

arXiv2021

Multi-Robot Gaussian Process Estimation and Coverage: A Deterministic Sequencing Algorithm and Regret Analysis

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.

cs.RO↗

arXiv2021

Control Contraction Metric Synthesis for Discrete-time Nonlinear Systems

Flexible manufacturing has been the trend in the area of the modern chemical process nowadays. One of the essential characteristics of flexible manufacturing is to track time-varying target trajectories (e.g. diversity and quantity of products). A possible tool to achieve time-varying targets is contraction theory. However, the contraction theory was developed for continuous time systems and there lacks analysis and synthesis tools for discrete-time systems. This article develops a systematic approach to discrete-time contraction analysis and control synthesis using Discrete-time Control Contraction Metrics (DCCM) which can be implemented using Sum of Square (SOS) programming. The proposed approach is demonstrated by illustrative example.

eess.SY↗