arXiv subjects

Lai Wei

Publications and source records attributed to Lai Wei.

At least 73 records · Page 4Linked to original sources

arXiv2024

AlphaCrystal-II: Distance matrix based crystal structure prediction using deep learning

Computational prediction of stable crystal structures has a profound impact on the large-scale discovery of novel functional materials. However, predicting the crystal structure solely from a material's composition or formula is a promising yet challenging task, as traditional ab initio crystal structure prediction (CSP) methods rely on time-consuming global searches and first-principles free energy calculations. Inspired by the recent success of deep learning approaches in protein structure prediction, which utilize pairwise amino acid interactions to describe 3D structures, we present AlphaCrystal-II, a novel knowledge-based solution that exploits the abundant inter-atomic interaction patterns found in existing known crystal structures. AlphaCrystal-II predicts the atomic distance matrix of a target crystal material and employs this matrix to reconstruct its 3D crystal structure. By leveraging the wealth of inter-atomic relationships of known crystal structures, our approach demonstrates remarkable effectiveness and reliability in structure prediction through comprehensive experiments. This work highlights the potential of data-driven methods in accelerating the discovery and design of new materials with tailored properties.

cond-mat.mtrl-sci↗

arXiv2024

Reclassification of thermal equilibrium phase transitions in thermodynamic limit systems

For relaxor-ferroelectrics and relaxor-ferromagnets, Ehrenfest classification of phase transitions based on the discontinuity of entropy or specific heat etc. with temperature (T) gives no transition that contradicts the measured order parameter, i.e. spontaneous polarization and magnetization, at low temperatures, while Landau classification based on the minimum derivative of the order parameter to T raises the question about the relationships between the phase transition and the specific heat peak above and near the transition temperature. Here, based on the free energy of the thermodynamic limit systems with T when the external field tends to 0, thermal equilibrium phase transitions are reclassified into three categories, i.e. 1) First-order phase transition, 2) Second-order phase transition, and 3) Diffuse phase transition, naturally giving the the relation of the phase transition to the specific heat peak. Deep analyses indicate that the classification of this paper is based on both the long-range and short-range correlation orders of the systems, while the Ehrenfest's or Landau's independently on the short-range or long-range order, respectively.

cond-mat.stat-mech↗

arXiv2024

Multi-view Subspace Clustering via An Adaptive Consensus Graph Filter

Multiview subspace clustering (MVSC) has attracted an increasing amount of attention in recent years. Most existing MVSC methods first collect complementary information from different views and consequently derive a consensus reconstruction coefficient matrix to indicate the subspace structure of a multi-view data set. In this paper, we initially assume the existence of a consensus reconstruction coefficient matrix and then use it to build a consensus graph filter. In each view, the filter is employed for smoothing the data and designing a regularizer for the reconstruction coefficient matrix. Finally, the obtained reconstruction coefficient matrices from different views are used to create constraints for the consensus reconstruction coefficient matrix. Therefore, in the proposed method, the consensus reconstruction coefficient matrix, the consensus graph filter, and the reconstruction coefficient matrices from different views are interdependent. We provide an optimization algorithm to obtain their optimal values. Extensive experiments on diverse multi-view data sets demonstrate that our approach outperforms some state-of-the-art methods.

cs.CV↗

arXiv2024

Physics guided dual Self-supervised learning for structure-based materials property prediction

Deep learning (DL) models have now been widely used for high-performance material property prediction for properties such as formation energy and band gap. However, training such DL models usually requires a large amount of labeled data, which is usually not available for most materials properties such as exfoliation energy and elastic properties. Self-supervised learning (SSL) methods have been proposed to address this data scarcity issue by learning inherent representations from unlabeled data in various research fields. Herein, we present DSSL, a physics-guided Dual SSL framework, for graph neural networks (GNNs) based material property prediction. This hybrid framework combines node-masking based predictive SSL with atomic coordinate perturbation based contrastive SSL strategies, allowing it to learn structural embeddings that capture both local and global information of input crystals. Especially, we propose to use predicting the macroproperty (e.g. elasticity) related microproperty such as atomic stiffness as an additional pretext task to achieve physics-guided pretraining process. We pretrain our DSSL model on the Materials Project database with unlabeled data and finetune it with ten extra datasets with different material properties. The experimental results demonstrate that teaching neural networks some physics using the SSL strategy can bring up to 26.89\% performance improvement compared to the baseline GNN models. Our source code is now freely available at https://github.com/usccolumbia/DSSL

cond-mat.mtrl-sci↗

arXiv2023

Unidirectional brain-computer interface: Artificial neural network encoding natural images to fMRI response in the visual cortex

While significant advancements in artificial intelligence (AI) have catalyzed progress across various domains, its full potential in understanding visual perception remains underexplored. We propose an artificial neural network dubbed VISION, an acronym for "Visual Interface System for Imaging Output of Neural activity," to mimic the human brain and show how it can foster neuroscientific inquiries. Using visual and contextual inputs, this multimodal model predicts the brain's functional magnetic resonance imaging (fMRI) scan response to natural images. VISION successfully predicts human hemodynamic responses as fMRI voxel values to visual inputs with an accuracy exceeding state-of-the-art performance by 45%. We further probe the trained networks to reveal representational biases in different visual areas, generate experimentally testable hypotheses, and formulate an interpretable metric to associate these hypotheses with cortical functions. With both a model and evaluation metric, the cost and time burdens associated with designing and implementing functional analysis on the visual cortex could be reduced. Our work suggests that the evolution of computational models may shed light on our fundamental understanding of the visual cortex and provide a viable approach toward reliable brain-machine interfaces.

cs.CV↗

arXiv2023

Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm

While crystal structure prediction (CSP) remains a longstanding challenge, we introduce ParetoCSP, a novel algorithm for CSP, which combines a multi-objective genetic algorithm (MOGA) with a neural network inter-atomic potential (IAP) model to find energetically optimal crystal structures given chemical compositions. We enhance the NSGA-III algorithm by incorporating the genotypic age as an independent optimization criterion and employ the M3GNet universal IAP to guide the GA search. Compared to GN-OA, a state-of-the-art neural potential based CSP algorithm, ParetoCSP demonstrated significantly better predictive capabilities, outperforming by a factor of $2.562$ across $55$ diverse benchmark structures, as evaluated by seven performance metrics. Trajectory analysis of the traversed structures of all algorithms shows that ParetoCSP generated more valid structures than other algorithms, which helped guide the GA to search more effectively for the optimal structures

cond-mat.mtrl-sci↗

arXiv2023

Effect of resonance magnetic perturbation on edge-core turbulence spreading in a tokamak plasma

Turbulence spreading from edge to core region with resonance magnetic perturbation (RMP) is investigated using an electromagnetic Landau-fluid model in toroidal geometry. When RMP field with appropriate amplitude are employed in the simulation, long wavelength fluctuations around the resonance surface are excited due to the forced magnetic reconnection. Strong shear flow at the magnetic island separatrix are observed, and break the radial elongated vortex structures of the turbulent fluctuation. The inward flux could be blocked by this shear flow and the saturation level in the core region declines.

physics.plasm-ph↗

arXiv2023

Towards Quantitative Evaluation of Crystal Structure Prediction Performance

Crystal structure prediction (CSP) is now increasingly used in the discovery of novel materials with applications in diverse industries. However, despite decades of developments, the problem is far from being solved. With the progress of deep learning, search algorithms, and surrogate energy models, there is a great opportunity for breakthroughs in this area. However, the evaluation of CSP algorithms primarily relies on manual structural and formation energy comparisons. The lack of a set of well-defined quantitative performance metrics for CSP algorithms make it difficult to evaluate the status of the field and identify the strengths and weaknesses of different CSP algorithms. Here, we analyze the quality evaluation issue in CSP and propose a set of quantitative structure similarity metrics, which when combined can be used to automatically determine the quality of the predicted crystal structures compared to the ground truths. Our CSP performance metrics can be then utilized to evaluate the large set of existing and emerging CSP algorithms, thereby alleviating the burden of manual inspection on a case-by-case basis. The related open-source code can be accessed freely at https://github.com/usccolumbia/CSPBenchMetrics

cond-mat.mtrl-sci↗

arXiv2023

Approximate Causal Effect Identification under Weak Confounding

Causal effect estimation has been studied by many researchers when only observational data is available. Sound and complete algorithms have been developed for pointwise estimation of identifiable causal queries. For non-identifiable causal queries, researchers developed polynomial programs to estimate tight bounds on causal effect. However, these are computationally difficult to optimize for variables with large support sizes. In this paper, we analyze the effect of "weak confounding" on causal estimands. More specifically, under the assumption that the unobserved confounders that render a query non-identifiable have small entropy, we propose an efficient linear program to derive the upper and lower bounds of the causal effect. We show that our bounds are consistent in the sense that as the entropy of unobserved confounders goes to zero, the gap between the upper and lower bound vanishes. Finally, we conduct synthetic and real data simulations to compare our bounds with the bounds obtained by the existing work that cannot incorporate such entropy constraints and show that our bounds are tighter for the setting with weak confounders.

stat.ML↗

arXiv2023

Adaptive Graph Convolutional Subspace Clustering

Spectral-type subspace clustering algorithms have shown excellent performance in many subspace clustering applications. The existing spectral-type subspace clustering algorithms either focus on designing constraints for the reconstruction coefficient matrix or feature extraction methods for finding latent features of original data samples. In this paper, inspired by graph convolutional networks, we use the graph convolution technique to develop a feature extraction method and a coefficient matrix constraint simultaneously. And the graph-convolutional operator is updated iteratively and adaptively in our proposed algorithm. Hence, we call the proposed method adaptive graph convolutional subspace clustering (AGCSC). We claim that by using AGCSC, the aggregated feature representation of original data samples is suitable for subspace clustering, and the coefficient matrix could reveal the subspace structure of the original data set more faithfully. Finally, plenty of subspace clustering experiments prove our conclusions and show that AGCSC outperforms some related methods as well as some deep models.

cs.LG↗

arXiv2023

Dynamic NOMA-Based Computation Offloading in Vehicular Platoons

Both the Mobile edge computing (MEC)-based and fog computing (FC)-aided Internet of Vehicles (IoV) constitute promising paradigms of meeting the demands of low-latency pervasive computing. To this end, we construct a dynamic NOMA-based computation offloading scheme for vehicular platoons on highways, where the vehicles can offload their computing tasks to other platoon members. To cope with the rapidly fluctuating channel quality, we divide the timeline into successive time slots according to the channel's coherence time. Robust computing and offloading decisions are made for each time slot after taking the channel estimation errors into account. Considering a certain time slot, we first analytically characterize both the locally computed source data and the offloaded source data as well as the energy consumption of every vehicle in the platoons. We then formulate the problem of minimizing the long-term maximum task queue by optimizing the allocation of both the communication and computing resources. To solve the problem formulated, we design an online algorithm based on the classic Lyapunov optimization method and successive convex approximation (SCA) method. Finally, the numerical simulation results characterize the performance of our algorithm and demonstrate its advantages both over the local computing scheme and the orthogonal multiple access (OMA)-based offloading scheme.

cs.IT↗

arXiv2023

SCoDA: Domain Adaptive Shape Completion for Real Scans

3D shape completion from point clouds is a challenging task, especially from scans of real-world objects. Considering the paucity of 3D shape ground truths for real scans, existing works mainly focus on benchmarking this task on synthetic data, e.g. 3D computer-aided design models. However, the domain gap between synthetic and real data limits the generalizability of these methods. Thus, we propose a new task, SCoDA, for the domain adaptation of real scan shape completion from synthetic data. A new dataset, ScanSalon, is contributed with a bunch of elaborate 3D models created by skillful artists according to scans. To address this new task, we propose a novel cross-domain feature fusion method for knowledge transfer and a novel volume-consistent self-training framework for robust learning from real data. Extensive experiments prove our method is effective to bring an improvement of 6%~7% mIoU.

cs.CV↗

arXiv2023

Global mapping of structures and properties of crystal materials

Understanding material composition-structure-function relationships is of critical importance for the design and discovery of novel functional materials. While most such studies focus on individual materials, we conducted a global mapping study of all known materials deposited in the Material Project database to investigate their distributions in the space of a set of seven compositional, structural, physical, and neural latent descriptors. These two-dimensional materials maps along with their density maps allow us to illustrate the distribution of the patterns and clusters of different shapes, which indicates the propensity of these materials and the tinkering history of existing materials. We then overlap the material properties such as composition prototypes and piezoelectric properties over the background materials maps to study the relationships of how material compositions and structures affect their physical properties. We also use these maps to study the spatial distributions of properties of known inorganic materials, in particular those of local vicinities in structural space such as structural density and functional diversity. These maps provide a uniquely comprehensive overview of materials and space and thus reveal previously undescribed fundamental properties. Our methodology can be easily extended by other researchers to generate their own global material maps with different background maps and overlap properties for both distribution understanding and cluster-based new material discovery. The source code for feature generation and generated maps are available at https://github.com/usccolumbia/matglobalmapping

cond-mat.mtrl-sci↗

arXiv2022

Probabilistic Generative Transformer Language models for Generative Design of Molecules

Self-supervised neural language models have recently found wide applications in generative design of organic molecules and protein sequences as well as representation learning for downstream structure classification and functional prediction. However, most of the existing deep learning models for molecule design usually require a big dataset and have a black-box architecture, which makes it difficult to interpret their design logic. Here we propose Generative Molecular Transformer (GMTransformer), a probabilistic neural network model for generative design of molecules. Our model is built on the blank filling language model originally developed for text processing, which has demonstrated unique advantages in learning the "molecules grammars" with high-quality generation, interpretability, and data efficiency. Benchmarked on the MOSES datasets, our models achieve high novelty and Scaf compared to other baselines. The probabilistic generation steps have the potential in tinkering molecule design due to their capability of recommending how to modify existing molecules with explanation, guided by the learned implicit molecule chemistry. The source code and datasets can be accessed freely at https://github.com/usccolumbia/GMTransformer

cond-mat.mtrl-sci↗

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↗