arXiv subjects

Mian Dai

Publications and source records attributed to Mian Dai.

6 recordsLinked to original sources

arXiv2026

Information-Theoretic Multi-Model Fusion for Target-Oriented Adaptive Sampling in Materials Design

Target-oriented discovery under limited evaluation budgets requires making reliable progress in high-dimensional, heterogeneous design spaces where each new measurement is costly, whether experimental or high-fidelity simulation. We present an information-theoretic framework for target-oriented adaptive sampling that reframes optimization as trajectory discovery: instead of approximating the full response surface, the method maintains and refines a low-entropy information state that concentrates search on target-relevant directions. The approach couples data, model beliefs, and physics/structure priors through dimension-aware information budgeting, adaptive bootstrapped distillation over a heterogeneous surrogate reservoir, and structure-aware candidate manifold analysis with Kalman-inspired multi-model fusion to balance consensus-driven exploitation and disagreement-driven exploration. Evaluated under a single unified protocol without dataset-specific tuning, the framework improves sample efficiency and reliability across 14 single- and multi-objective materials design tasks spanning candidate pools from $600$ to $4 \times 10^6$ and feature dimensions from $10$ to $10^3$, typically reaching top-performing regions within 100 evaluations. Complementary 20-dimensional synthetic benchmarks (Ackley, Rastrigin, Schwefel) further demonstrate robustness to rugged and multimodal landscapes.

cs.LG↗

arXiv2025

Accelerated Design of Mechanically Hard Magnetically Soft High-entropy Alloys via Multi-objective Bayesian Optimization

Designing high-entropy alloys (HEAs) that are both mechanically hard and possess soft magnetic properties is inherently challenging, as a trade-off is needed for mechanical and magnetic properties. In this study, we optimize HEA compositions using a multi-objective Bayesian optimization (MOBO) framework to achieve simultaneous optimal mechanical and magnetic properties. An ensemble surrogate model is constructed to enhance the accuracy of machine learning surrogate models, while an efficient sampling strategy combining Monte Carlo sampling and acquisition function is applied to explore the high-dimensional compositional space. The implemented MOBO strategy successfully identifies Pareto-optimal compositions with enhanced mechanical and magnetic properties. The ensemble model provides robust and reliable predictions, and the sampling approach reduces the likelihood of entrapment in local optima. Our findings highlight specific elemental combinations that meet the dual design objectives, offering guidance for the synthesis of next-generation HEAs.

cond-mat.mtrl-sci↗

arXiv2024

GeoDecoder: Empowering Multimodal Map Understanding

This paper presents GeoDecoder, a dedicated multimodal model designed for processing geospatial information in maps. Built on the BeitGPT architecture, GeoDecoder incorporates specialized expert modules for image and text processing. On the image side, GeoDecoder utilizes GaoDe Amap as the underlying base map, which inherently encompasses essential details about road and building shapes, relative positions, and other attributes. Through the utilization of rendering techniques, the model seamlessly integrates external data and features such as symbol markers, drive trajectories, heatmaps, and user-defined markers, eliminating the need for extra feature engineering. The text module of GeoDecoder accepts various context texts and question prompts, generating text outputs in the style of GPT. Furthermore, the GPT-based model allows for the training and execution of multiple tasks within the same model in an end-to-end manner. To enhance map cognition and enable GeoDecoder to acquire knowledge about the distribution of geographic entities in Beijing, we devised eight fundamental geospatial tasks and conducted pretraining of the model using large-scale text-image samples. Subsequently, rapid fine-tuning was performed on three downstream tasks, resulting in significant performance improvements. The GeoDecoder model demonstrates a comprehensive understanding of map elements and their associated operations, enabling efficient and high-quality application of diverse geospatial tasks in different business scenarios.

cs.CV↗

arXiv2023

Accelerated Screening of Ternary Chalcogenides for High-Performance Optoelectronic Materials

Chalcogenides, which refer to chalcogen anions, have attracted considerable attention in multiple fields of applications, such as optoelectronics, thermoelectrics, transparent contacts, and thin film transistors. In comparison to oxide counterparts, chalcogenides have demonstrated higher mobility and \textit{p}-type dopability, owing to larger orbital overlaps between metal-X covalent chemical bondings and higher-energy valence bands derived by p-orbitals. Despite the potential of chalcogenides, the number of successfully synthesized compounds remains relatively low compared to oxides, suggesting the presence of numerous unexplored chalcogenides with fascinating physical characteristics. In this study, we implemented a systematic high-throughput screening process combined with first-principles calculations on ternary chalcogenides using 34 crystal structure prototypes. We generated a computational material database containing over 400,000 compounds by exploiting the ion-substitution approach at different atomic sites with elements in the periodic table. The thermodynamic stabilities of the candidates were validated using the chalcogenides included in the Open Quantum Materials Database. Moreover, we trained a model based on Crystal Graph Convolutional Neural Networks to predict the thermodynamic stability of novel materials. Furthermore, we theoretically evaluated the electronic structures of the stable candidates using accurate hybrid functionals. A series of in-depth characteristics, including the carrier effective masses, electronic configuration, and photovoltaic conversion efficiency, was also investigated. Our work provides useful guidance for further experimental research in the synthesis and characterization of such chalcogenides as promising candidates, as well as charting the stability and optoelectronic performance of ternary chalcogenides.

cond-mat.mtrl-sci↗

arXiv2021

Inverse design of crystal structures for multicomponent systems

We developed an inverse design framework enabling automated generation of stable multi-component crystal structures by optimizing the formation energies in the latent space based on reversible crystal graphs with continuous representation. It is demonstrated that 9,160 crystal structures can be generated out of 50,000 crystal graphs, leading to 8,310 distinct cases using a training set of 52,615 crystal structures from Materials Project. Detailed analysis on 15 selected systems reveals that unreported crystal structures below the convex hull can be discovered in 6 material systems. Moreover, the generation efficiency can be further improved by considering extra hypothetical structures in the training. This paves the way to perform inverse design of multicomponent materials with possible multi-objective optimization.

cond-mat.mtrl-sci↗

arXiv2020

Building an Efficient Intrusion Detection System Based on Feature Selection and Ensemble Classifier

Intrusion detection system (IDS) is one of extensively used techniques in a network topology to safeguard the integrity and availability of sensitive assets in the protected systems. Although many supervised and unsupervised learning approaches from the field of machine learning have been used to increase the efficacy of IDSs, it is still a problem for existing intrusion detection algorithms to achieve good performance. First, lots of redundant and irrelevant data in high-dimensional datasets interfere with the classification process of an IDS. Second, an individual classifier may not perform well in the detection of each type of attacks. Third, many models are built for stale datasets, making them less adaptable for novel attacks. Thus, we propose a new intrusion detection framework in this paper, and this framework is based on the feature selection and ensemble learning techniques. In the first step, a heuristic algorithm called CFS-BA is proposed for dimensionality reduction, which selects the optimal subset based on the correlation between features. Then, we introduce an ensemble approach that combines C4.5, Random Forest (RF), and Forest by Penalizing Attributes (Forest PA) algorithms. Finally, voting technique is used to combine the probability distributions of the base learners for attack recognition. The experimental results, using NSL-KDD, AWID, and CIC-IDS2017 datasets, reveal that the proposed CFS-BA-Ensemble method is able to exhibit better performance than other related and state of the art approaches under several metrics.

cs.CR↗