arXiv subjects

Tengfei Luo

Publications and source records attributed to Tengfei Luo.

At least 19 recordsLinked to original sources

arXiv2026

PiDDM: Physics-Informed Differentiable Degradation Modeling for Lithium-Ion Battery State-of-Health Prediction

Accurate prediction of lithium-ion battery state of health (SOH) is essential for reliable energy storage operation. However, purely data-driven models may generalize poorly across cycling protocols and produce physically implausible behavior during long-term extrapolation. We developed a physics-informed differentiable degradation modeling framework (PiDDM) for battery SOH prediction. PiDDM incorporates empirical Arrhenius degradation kinetics associated with solid electrolyte interphase growth and loss of lithium inventory into the training objective, encouraging physically consistent capacity fade under diverse operating conditions. The framework was evaluated using a public dataset of 55 batteries cycled under six operating protocols. PiDDM achieved the lowest average prediction error among the evaluated models and substantially reduced mean squared error relative to a multilayer perceptron and a baseline physics-informed neural network. For extrapolation, the models were trained on the first 90% of each battery's cycle life and evaluated on the unseen final 10%. PiDDM captured accelerated end-of-life degradation while avoiding the nonphysical capacity regeneration produced by the baseline models. These results show that incorporating degradation physics into neural network training improves predictive accuracy and physical consistency, providing a promising approach for practical battery health monitoring.

cs.LG↗

arXiv2026

Controllable Molecular Generative Foundation Models

Despite the success of foundation models in language and vision, molecular graph generation still lacks a unified framework for heterogeneous design tasks with reliable controllability. While reinforcement learning (RL) offers a natural post-training mechanism for task-specific optimization, applying it to graph generative models is hindered by the vast atom-wise action spaces and chemically invalid intermediate states. We propose \textbf{Co}ntrollable \textbf{Mole}cular Generative Foundation Models (CoMole), built with a unified motif-aware graph diffusion pipeline. By learning a motif-aware graph space, CoMole transfers pretrained structural priors into controllable generation, where RL optimizes conditional reverse policies over chemically meaningful decisions. We theoretically characterize the bottleneck of atom-level RL and justify motif-aware policy optimization. Across three heterogeneous benchmarks spanning materials and drug discovery, CoMole ranks first in controllability on all nine targets, reduces MAE by up to 48.2% relative to the strongest baselines, and maintains validity above 0.94 without rule-based correction or post-hoc filtering. We further show that CoMole transfers controllability to unseen properties by optimizing only task embeddings with the generator frozen, achieving performance competitive with strong task-specific baselines.

cs.LG↗

arXiv2026

Distributed Quantum Optimization for Large-Scale Higher-Order Problems with Dense Interactions

Many real-world problems are naturally formulated as higher-order optimization (HUBO) tasks involving dense, multi-variable interactions, which are challenging to solve with classical methods. Quantum optimization offers a promising route, but hardware constraints and limitations to quadratic formulations have hampered their practicality. Here, we develop a distributed quantum optimization framework (DQOF) for dense, large-scale HUBO problems. DQOF assigns quantum circuits a central role in directly capturing higher-order interactions, while high-performance computing orchestrates large-scale parallelism and coordination. A clustering strategy enables wide quantum circuits without increasing depth, allowing efficient execution on near-term quantum hardware. We demonstrate high-quality solutions for HUBOs up to 500 variables within 170 seconds, significantly outperforming conventional approaches in solution quality and scalability. Applied to optical metamaterial design, DQOF efficiently discovers high-performance structures and shows that higher-order interactions are important for practical optimization problems. These results establish DQOF as a practical and scalable computational paradigm for large-scale scientific optimization.

quant-ph↗

arXiv2026

Ultrasensitive Nanoplastics Detection Leveraging Shrinking Surface Plasmonic Bubble

Nanoplastics pose serious environmental and health risks due to their widespread presence in aquatic systems. Detecting trace amounts of nanoplastics is a challenging task, which currently requires sophisticated equipment and tedious sample preparation (e.g., ultrafiltration). In this work, we demonstrate an ultra-sensitive Shrinking Surface Bubble Deposition (SSBD) technique for nanoplastics detection. SSBD leverages plasmonic photothermal effects to generate a surface bubble and the resulting Marangoni flow to concentrate sparsely suspended nanoplastics onto the bubble surface. The collected nanoplastic particles are subsequently deposited on the substrate after the bubble shrinks and vanishes. To quantify the detection limit of SSBD for nanoplastics in water, core-shell gold plasmonic nanoparticles are mixed with the aqueous sample to enable photothermal bubble generation, while also supporting surface-enhanced Raman spectroscopy (SERS) for signal enhancement. Results show that the limits of detection are 10 ng/mL, 10-1 ng/mL and 10-3 ng/mL for polystyrene (PS) particles with diameters of 500 nm, 200 nm and 30 nm, respectively. We further used SSBD to detect plastics particles in real drinking water (e.g., bottled and fountain water) and found polyamides (PA) and polypropylene (PP) micro/nanoplastics, demonstrating the potential of the SSBD-SERS technique as a versatile and sensitive platform for detecting trace-level nanoplastic contamination and assessing human exposure risk.

physics.optics↗

arXiv2026

ADEPT-PolyGraphMT: Automated Molecular Simulation and Multi-Task Multi-Fidelity Machine Learning for Polymer Property Generation and Prediction

The discovery of polymers with targeted properties is challenged by the vast chemical design space and the limited availability of consistent, high-quality data across multiple properties. In this work, an integrated polymer informatics framework is presented that combines the Automated molecular Dynamics Engine for Polymer simulaTions (ADEPT) workflow with multi-task and multi-fidelity machine learning (PolyGraphMT). Polymer repeat units are represented as molecular graphs and processed using a graph neural network to learn structure-property relationships. Starting from SMILES representations for monomers, ADEPT automates the construction of atomistic models and the evaluation of their properties using molecular dynamics simulations and density functional theory calculations. The simulation data are combined with curated experimental data and group contribution theory estimates to construct a unified dataset of approximately 62,000 polymer property values spanning 28 properties. Using this dataset, inter-property correlations are analyzed, and multi-task learning strategies are evaluated for joint property prediction. The results show that multi-task models achieve performance comparable to single-task models in data-rich regimes and exhibit superior accuracy as training data become limited. In addition, fidelity-aware training improves predictive accuracy when combining experimental and computational data sources. The trained models are further applied to large-scale property prediction for polymers in the PolyInfo database and the PI1M virtual polymer library, producing physically consistent property distributions across a broad chemical space. Overall, the proposed framework provides a structured approach for scalable prediction and screening of polymer properties across multiple property types and data fidelity levels.

physics.chem-ph↗

arXiv2026

Active learning-enabled multi-objective design of thermally conductive and mechanically compliant polymers

Polymers are attractive in applications like flexible electronics and thermal interface materials due to their mechanical compliance and processability. However, conventional polymers have low thermal conductivity (TC), limiting their heat dissipation performance. Identifying polymers that simultaneously achieve high intrinsic TC and mechanical flexibility (i.e., low modulus) remains a challenge. Here, we develop an active learning (AL) framework based on multi-objective Bayesian optimization (MOBO) to discover polymers exhibiting both high TC and low bulk modulus. Initially, a high-throughput molecular dynamics (MD) pipeline generated an initial dataset, and independent Deep Kernel Learning (DKL) surrogate models were trained for TC and bulk modulus to predict properties and uncertainties. Using the parallel noisy expected hypervolume improvement (qNEHVI) acquisition function, the framework iteratively screens a larger unlabeled polymer database, systematically recommends new polymer candidates for MD evaluation, and updates the DKL models with newly acquired data. Ultimately, six candidates were identified on the Pareto front, representing optimal trade-offs between TC and modulus. Interpretability analysis further revealed molecular features associated with these trade-offs, and synthesizability assessment supported the practical relevance of the selected candidates. By combining MD simulations with AL-enabled MOBO, our workflow mitigates data scarcity, reduces development time, and provides actionable guidance for designing multifunctional polymers tailored for different applications.

cond-mat.mtrl-sci↗

arXiv2026

Harnessing Quantum Computing for Energy Materials: Opportunities and Challenges

Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials development, but they face scaling and time-complexity limitations, particularly for high-dimensional or strongly correlated material systems. Quantum computing (QC) promises to offer a paradigm shift by exploiting quantum bits with their superposition and entanglement to address challenging problems intractable for classical approaches. This perspective discusses the opportunities in leveraging QC to advance energy materials research and the challenges QC faces in solving complex and high-dimensional problems. We present cases on how QC, when combined with classical computing methods, can be used for the design and simulation of practical energy materials. We also outline the outlook for error-corrected, fault-tolerant QC capable of achieving predictive accuracy and quantum advantage for complex material systems.

quant-ph↗

arXiv2025

Open Polymer Challenge: Post-Competition Report

Machine learning (ML) offers a powerful path toward discovering sustainable polymer materials, but progress has been limited by the lack of large, high-quality, and openly accessible polymer datasets. The Open Polymer Challenge (OPC) addresses this gap by releasing the first community-developed benchmark for polymer informatics, featuring a dataset with 10K polymers and 5 properties: thermal conductivity, radius of gyration, density, fractional free volume, and glass transition temperature. The challenge centers on multi-task polymer property prediction, a core step in virtual screening pipelines for materials discovery. Participants developed models under realistic constraints that include small data, label imbalance, and heterogeneous simulation sources, using techniques such as feature-based augmentation, transfer learning, self-supervised pretraining, and targeted ensemble strategies. The competition also revealed important lessons about data preparation, distribution shifts, and cross-group simulation consistency, informing best practices for future large-scale polymer datasets. The resulting models, analysis, and released data create a new foundation for molecular AI in polymer science and are expected to accelerate the development of sustainable and energy-efficient materials. Along with the competition, we release the test dataset at https://www.kaggle.com/datasets/alexliu99/neurips-open-polymer-prediction-2025-test-data. We also release the data generation pipeline at https://github.com/sobinalosious/ADEPT, which simulates more than 25 properties, including thermal conductivity, radius of gyration, and density.

cs.LG↗

arXiv2025

Graph Diffusion Transformers are In-Context Molecular Designers

In-context learning allows large models to adapt to new tasks from a few demonstrations, but it has shown limited success in molecular design. Existing databases such as ChEMBL contain molecular properties spanning millions of biological assays, yet labeled data for each property remain scarce. To address this limitation, we introduce demonstration-conditioned diffusion models (DemoDiff), which define task contexts using a small set of molecule-score examples instead of text descriptions. These demonstrations guide a denoising Transformer to generate molecules aligned with target properties. For scalable pretraining, we develop a new molecular tokenizer with Node Pair Encoding that represents molecules at the motif level, requiring 5.5$\times$ fewer nodes. We curate a dataset containing millions of context tasks from multiple sources covering both drugs and materials, and pretrain a 0.7-billion-parameter model on it. Across 33 design tasks in six categories, DemoDiff matches or surpasses language models 100-1000$\times$ larger and achieves an average rank of 3.63 compared to 5.25-10.20 for domain-specific approaches. These results position DemoDiff as a molecular foundation model for in-context molecular design. Our code is available at https://github.com/liugangcode/DemoDiff.

cs.LG↗

arXiv2025

LLMs4All: A Review of Large Language Models Across Academic Disciplines

Cutting-edge Artificial Intelligence (AI) techniques keep reshaping our view of the world. For example, Large Language Models (LLMs) based applications such as ChatGPT have shown the capability of generating human-like conversation on extensive topics. Due to the impressive performance on a variety of language-related tasks (e.g., open-domain question answering, translation, and document summarization), one can envision the far-reaching impacts that can be brought by the LLMs with broader real-world applications (e.g., customer service, education and accessibility, and scientific discovery). Inspired by their success, this paper will offer an overview of state-of-the-art LLMs and their integration into a wide range of academic disciplines, including: (1) arts, letters, and law (e.g., history, philosophy, political science, arts and architecture, law), (2) economics and business (e.g., finance, economics, accounting, marketing), and (3) science and engineering (e.g., mathematics, physics and mechanical engineering, chemistry and chemical engineering, life sciences and bioengineering, earth sciences and civil engineering, computer science and electrical engineering). Integrating humanity and technology, in this paper, we will explore how LLMs are shaping research and practice in these fields, while also discussing key limitations, open challenges, and future directions in the era of generative AI. The review of how LLMs are engaged across disciplines-along with key observations and insights-can help researchers and practitioners interested in exploiting LLMs to advance their works in diverse real-world applications.

cs.CL↗

arXiv2025

Self-Driving Laboratory Optimizes the Lower Critical Solution Temperature of Thermoresponsive Polymers

To overcome the inherent inefficiencies of traditional trial-and-error materials discovery, the scientific community is increasingly developing autonomous laboratories that integrate data-driven decision-making into closed-loop experimental workflows. In this work, we realize this concept for thermoresponsive polymers by developing a low-cost, "frugal twin" platform for the optimization of the lower critical solution temperature (LCST) of poly(N-isopropylacrylamide) (PNIPAM). Our system integrates robotic fluid-handling, on-line sensors, and Bayesian optimization (BO) that navigates the multi-component salt solution spaces to achieve user-specified LCST targets. The platform demonstrates convergence to target properties within a minimal number of experiments. It strategically explores the parameter space, learns from informative "off-target" results, and self-corrects to achieve the final targets. By providing an accessible and adaptable blueprint, this work lowers the barrier to entry for autonomous experimentation and accelerates the design and discovery of functional polymers.

cond-mat.soft↗

arXiv2025

A compressible Reynolds-averaged mixing model considering turbulent entropy and heat flux

In typical nature and engineering scenarios, such as supernova explosion and inertial confinement fusion, mixing flows induced by hydrodynamics interfacial instabilities are essentially compressible. Despite their significance, accurate predictive tools for these compressible flows remain scarce. For engineering applications, the Reynolds-averaged Navier-Stokes (RANS) simulation stands out as the most practical approach due to its outstanding computational efficiency. However, the majority of RANS mixing studies reported have concentrated on incompressible scenarios, with quite limited attention given to compressible cases. Moreover, most of the existing RANS mixing models demonstrate significantly inaccurate predictions for compressible mixing flow. This study develops a novel compressible RANS mixing model by incorporating physical compressibility corrections into the incompressible K-L-y mixing transition model recently proposed by Xie et al. (J. Fluid Mech., 1002, A31, 2025). Specifically, taking the density-stratified Rayleigh-Taylor mixing flows as representative compressible cases, we firstly analyze the limitations of the existing model for compressible flows, based on high-fidelity data and local instability criteria. Subsequently, the equation of state for a perfect gas and the thermodynamic Gibbs relation are employed to derive comprehensive compressibility corrections. The crucial turbulent entropy and heat flux are integrated into the closure of the key turbulent mass flux term of the turbulent kinetic energy equation. These corrections enable the model to accurately depict compressible mixing flows. Systematic validations confirm the efficacy of the proposed modeling scheme. This study offers a promising strategy for modeling compressible mixing flows, paving the way for more accurate predictions in complex scenarios.

physics.flu-dyn↗

arXiv2025

GPU-Accelerated Distributed QAOA on Large-scale HPC Ecosystems

Quantum computing holds great potential to accelerate the process of solving complex combinatorial optimization problems. The Distributed Quantum Approximate Optimization Algorithm (DQAOA) addresses high-dimensional, dense problems using current quantum computing techniques and high-performance computing (HPC) systems. In this work, we improve the scalability and efficiency of DQAOA through advanced problem decomposition and parallel execution using message passing on the Frontier CPU/GPU supercomputer. Our approach ensures efficient quantum-classical workload management by distributing large problem instances across classical and quantum resources. Experimental results demonstrate that enhanced decomposition strategies and GPU-accelerated quantum simulations significantly improve DQAOA's performance, achieving up to 10x speedup over CPU-based simulations. This advancement enables better scalability for large problem instances, supporting the practical deployment of GPU systems for hybrid quantum-classical applications. We also highlight ongoing integration efforts using the Quantum Framework (QFw) to support future HPC-quantum computing systems.

cs.DC↗

arXiv2025

Learning Repetition-Invariant Representations for Polymer Informatics

Polymers are large macromolecules composed of repeating structural units known as monomers and are widely applied in fields such as energy storage, construction, medicine, and aerospace. However, existing graph neural network methods, though effective for small molecules, only model the single unit of polymers and fail to produce consistent vector representations for the true polymer structure with varying numbers of units. To address this challenge, we introduce Graph Repetition Invariance (GRIN), a novel method to learn polymer representations that are invariant to the number of repeating units in their graph representations. GRIN integrates a graph-based maximum spanning tree alignment with repeat-unit augmentation to ensure structural consistency. We provide theoretical guarantees for repetition-invariance from both model and data perspectives, demonstrating that three repeating units are the minimal augmentation required for optimal invariant representation learning. GRIN outperforms state-of-the-art baselines on both homopolymer and copolymer benchmarks, learning stable, repetition-invariant representations that generalize effectively to polymer chains of unseen sizes.

cs.LG↗

arXiv2025

Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations

Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their thermal transport behaviors. These properties also impact optical, electronic, and magnetic characteristics through interactions between phonons and other quasiparticles and fields. In this study, we develop an automated first-principles workflow to calculate anharmonic phonon properties and build a comprehensive database encompassing more than 6,000 inorganic compounds. Utilizing this dataset, we train a graph neural network model to predict thermal conductivity values and spectra from structural parameters, demonstrating a scaling law in which prediction accuracy improves with increasing training data size. High-throughput screening with the model enables the identification of materials exhibiting extreme thermal conductivities -- both high and low. The resulting database offers valuable insights into the anharmonic behavior of phonons, thereby accelerating the design and development of advanced functional materials.

cond-mat.mtrl-sci↗

arXiv2025

Predicting Stress and Damage in Carbon Fiber-Reinforced Composites Deformation Process using Composite U-Net Surrogate Model

Carbon fiber-reinforced composites (CFRC) are pivotal in advanced engineering applications due to their exceptional mechanical properties. A deep understanding of CFRC behavior under mechanical loading is essential for optimizing performance in demanding applications such as aerospace structures. While traditional Finite Element Method (FEM) simulations, including advanced techniques like Interface-enriched Generalized FEM (IGFEM), offer valuable insights, they can struggle with computational efficiency. Existing data-driven surrogate models partially address these challenges by predicting propagated damage or stress-strain behavior but fail to comprehensively capture the evolution of stress and damage throughout the entire deformation history, including crack initiation and propagation. This study proposes a novel auto-regressive composite U-Net deep learning model to simultaneously predict stress and damage fields during CFRC deformation. By leveraging the U-Net architecture's ability to capture spatial features and integrate macro- and micro-scale phenomena, the proposed model overcomes key limitations of prior approaches. The model achieves high accuracy in predicting evolution of stress and damage distribution within the microstructure of a CFRC under unidirectional strain, offering a speed-up of over 60 times compared to IGFEM.

cs.LG↗

arXiv2025

Quantum Annealing for Combinatorial Optimization: A Benchmarking Study

Quantum annealing (QA) has the potential to significantly improve solution quality and reduce time complexity in solving combinatorial optimization problems compared to classical optimization methods. However, due to the limited number of qubits and their connectivity, the QA hardware did not show such an advantage over classical methods in past benchmarking studies. Recent advancements in QA with more than 5,000 qubits, enhanced qubit connectivity, and the hybrid architecture promise to realize the quantum advantage. Here, we use a quantum annealer with state-of-the-art techniques and benchmark its performance against classical solvers. To compare their performance, we solve over 50 optimization problem instances represented by large and dense Hamiltonian matrices using quantum and classical solvers. The results demonstrate that a state-of-the-art quantum solver has higher accuracy (~0.013%) and a significantly faster problem-solving time (~6,561x) than the best classical solver. Our results highlight the advantages of leveraging QA over classical counterparts, particularly in hybrid configurations, for achieving high accuracy and substantially reduced problem solving time in large-scale real-world optimization problems.

quant-ph↗

arXiv2025

Implicit Neural Differential Model for Spatiotemporal Dynamics

Hybrid neural-physics modeling frameworks through differentiable programming have emerged as powerful tools in scientific machine learning, enabling the integration of known physics with data-driven learning to improve prediction accuracy and generalizability. However, most existing hybrid frameworks rely on explicit recurrent formulations, which suffer from numerical instability and error accumulation during long-horizon forecasting. In this work, we introduce Im-PiNDiff, a novel implicit physics-integrated neural differentiable solver for stable and accurate modeling of spatiotemporal dynamics. Inspired by deep equilibrium models, Im-PiNDiff advances the state using implicit fixed-point layers, enabling robust long-term simulation while remaining fully end-to-end differentiable. To enable scalable training, we introduce a hybrid gradient propagation strategy that integrates adjoint-state methods with reverse-mode automatic differentiation. This approach eliminates the need to store intermediate solver states and decouples memory complexity from the number of solver iterations, significantly reducing training overhead. We further incorporate checkpointing techniques to manage memory in long-horizon rollouts. Numerical experiments on various spatiotemporal PDE systems, including advection-diffusion processes, Burgers' dynamics, and multi-physics chemical vapor infiltration processes, demonstrate that Im-PiNDiff achieves superior predictive performance, enhanced numerical stability, and substantial reductions in memory and runtime cost relative to explicit and naive implicit baselines. This work provides a principled, efficient, and scalable framework for hybrid neural-physics modeling.

cs.LG↗