arXiv subjects

Shun Zheng

Publications and source records attributed to Shun Zheng.

At least 19 recordsLinked to original sources

arXiv2026

Battery-Sim-Agent: Leveraging LLM-Agent for Inverse Battery Parameter Estimation

Parameterizing high-fidelity "digital twins" of batteries is a critical yet challenging inverse problem that hinders the pace of battery innovation. Prevailing methods formulate this as a black-box optimization (BBO) task, employing algorithms that are sample-inefficient and blind to the underlying physics. In this work, we introduce a new paradigm that reframes the inverse problem as a reasoning task, and present Battery-Sim-Agent, the first framework to deploy a Large Language Model (LLM) agent in a closed loop with a high-fidelity battery simulator. The agent mimics a human scientist's workflow: it interprets rich, multi-modal feedback from the simulator, forms physically-grounded hypotheses to explain discrepancies, and proposes structured parameter updates. On a systematically constructed benchmark suite spanning diverse battery chemistries, operating conditions, and difficulty levels, our agent significantly outperforms strong BBO baselines like Bayesian optimization in identifying accurate parameters. We further demonstrate the framework's capability in complex long-horizon degradation fitting tasks and validate its practical applicability on real-world battery datasets. Our results highlight the promise of LLM-agents as reasoning-based optimizers for scientific discovery and battery parameter estimation.

cs.AI↗

arXiv2026

Routing Channel-Patch Dependencies in Time Series Forecasting with Graph Spectral Decomposition

Time series forecasting has attracted significant attention in the field of AI. Previous works have revealed that the Channel-Independent (CI) strategy improves forecasting performance by modeling each channel individually, but it often suffers from poor generalization and overlooks meaningful inter-channel interactions. Conversely, Channel-Dependent (CD) strategies aggregate all channels, which may introduce irrelevant information and lead to oversmoothing. Despite recent progress, few existing methods offer the flexibility to adaptively balance CI and CD strategies in response to varying channel dependencies. To address this, we propose a generic plugin xCPD, that can adaptively model the channel-patch dependencies from the perspective of graph spectral decomposition. Specifically, xCPD first projects multivariate signals into the frequency domain using a shared graph Fourier basis, and groups patches into low-, mid-, and high-frequency bands based on their spectral energy responses. xCPD then applies a channel-adaptive routing mechanism that dynamically adjusts the degree of inter-channel interaction for each patch, enabling selective activation of frequency-specific experts. This facilitates fine-grained input-aware modeling of smooth trends, local fluctuations, and abrupt transitions. xCPD can be seamlessly integrated on top of existing CI and CD forecasting models, consistently enhancing both accuracy and generalization across benchmarks. The code is available https://github.com/Clearloveyuan/xCPD.

cs.LG↗

arXiv2025

Deep Self-Evolving Reasoning

Long-form chain-of-thought reasoning has become a cornerstone of advanced reasoning in large language models. While recent verification-refinement frameworks have enabled proprietary models to solve Olympiad-level problems, their effectiveness hinges on strong, reliable verification and correction capabilities, which remain fragile in open-weight, smaller-scale models. This work demonstrates that even with weak verification and refinement capabilities on hard tasks, the reasoning limits of such models can be substantially extended through a probabilistic paradigm we call Deep Self-Evolving Reasoning (DSER). We conceptualize iterative reasoning as a Markov chain, where each step represents a stochastic transition in the solution space. The key insight is that convergence to a correct solution is guaranteed as long as the probability of improvement marginally exceeds that of degradation. By running multiple long-horizon, self-evolving processes in parallel, DSER amplifies these small positive tendencies, enabling the model to asymptotically approach correct answers. Empirically, we apply DSER to the DeepSeek-R1-0528-Qwen3-8B model. On the challenging AIME 2024-2025 benchmark, DSER solves 5 out of 9 previously unsolvable problems and boosts overall performance, enabling this compact model to surpass the single-turn accuracy of its 600B-parameter teacher through majority voting. Beyond its immediate utility for test-time scaling, the DSER framework serves to diagnose the fundamental limitations of current open-weight reasoners. By clearly delineating their shortcomings in self-verification, refinement, and stability, our findings establish a clear research agenda for developing next-generation models with powerful, intrinsic self-evolving capabilities.

cs.CL↗

arXiv2025

Reinforcement Learning with Verifiable Rewards Implicitly Incentivizes Correct Reasoning in Base LLMs

Recent advancements in long chain-of-thought (CoT) reasoning, particularly through the Group Relative Policy Optimization algorithm used by DeepSeek-R1, have led to significant interest in the potential of Reinforcement Learning with Verifiable Rewards (RLVR) for Large Language Models (LLMs). While RLVR promises to improve reasoning by allowing models to learn from free exploration, there remains debate over whether it truly enhances reasoning abilities or simply boosts sampling efficiency. This paper systematically investigates the impact of RLVR on LLM reasoning. We revisit Pass@K experiments and demonstrate that RLVR can extend the reasoning boundary for both mathematical and coding tasks. This is supported by our introduction of a novel evaluation metric, CoT-Pass@K, which captures reasoning success by accounting for both the final answer and intermediate reasoning steps. Furthermore, we present a theoretical framework explaining RLVR's incentive mechanism, demonstrating how it can encourage correct reasoning even when rewards are based solely on answer correctness. Our analysis of RLVR's training dynamics reveals that it incentivizes correct reasoning early in the process, with substantial improvements in reasoning quality confirmed through extensive evaluations. These findings provide strong evidence of RLVR's potential to enhance LLM reasoning, offering valuable insights into its mechanisms and performance improvements.

cs.AI↗

arXiv2025

Are Time-Series Foundation Models Deployment-Ready? A Systematic Study of Adversarial Robustness Across Domains

Time-Series Foundation Models (TSFMs) are rapidly transitioning from research prototypes to core components of critical decision-making systems, driven by their impressive zero-shot forecasting capabilities. However, as their deployment surges, a critical blind spot remains: their fragility under adversarial attacks. This lack of scrutiny poses severe risks, particularly as TSFMs enter high-stakes environments vulnerable to manipulation. We present a systematic, diagnostic study arguing that for TSFMs, robustness is not merely a secondary metric but a prerequisite for trustworthy deployment comparable to accuracy. Our evaluation framework, explicitly tailored to the unique constraints of time series, incorporates normalized, sparsity-aware perturbation budgets and unified scale-invariant metrics across white-box and black-box settings. Across six representative TSFMs, we demonstrate that current architectures are alarmingly brittle: even small perturbations can reliably steer forecasts toward specific failure modes, such as trend flips and malicious drifts. We uncover TSFM-specific vulnerability patterns, including horizon-proximal brittleness, increased susceptibility with longer context windows, and weak cross-model transfer that points to model-specific failure modes rather than generic distortions. Finally, we show that simple adversarial fine-tuning offers a cost-effective path to substantial robustness gains, even with out-of-domain data. This work bridges the gap between TSFM capabilities and safety constraints, offering essential guidance for hardening the next generation of forecasting systems.

cs.LG↗

arXiv2025

Chemistry-aware battery degradation prediction under simulated real-world cyclic protocols

Battery degradation is governed by complex and randomized cyclic conditions, yet existing modeling and prediction frameworks usually rely on rigid, unchanging protocols that fail to capture real-world dynamics. The stochastic electrical signals make such prediction extremely challenging, while, on the other hand, they provide abundant additional information, such as voltage fluctuations, which may probe the degradation mechanisms. Here, we present chemistry-aware battery degradation prediction under dynamic conditions with machine learning, which integrates hidden Markov processes for realistic power simulations, an automated batch-testing system that generates a large electrochemical dataset under randomized conditions, an interfacial chemistry database derived from high-throughput X-ray photoelectron spectroscopy for mechanistic probing, and a machine learning model for prediction. By automatically constructing a polynomial-scale feature space from irregular electrochemical curves, our model accurately predicts both battery life and critical knee points. This feature space also predicts the composition of the solid electrolyte interphase, revealing six distinct failure mechanisms-demonstrating a viable approach to use electrical signals to infer interfacial chemistry. This work establishes a scalable and adaptive framework for integrating chemical engineering and data science to advance noninvasive diagnostics and optimize processes for more durable and sustainable energy storage technologies.

eess.SP↗

arXiv2025

Scalable In-Context Learning on Tabular Data via Retrieval-Augmented Large Language Models

Recent studies have shown that large language models (LLMs), when customized with post-training on tabular data, can acquire general tabular in-context learning (TabICL) capabilities. These models are able to transfer effectively across diverse data schemas and different task domains. However, existing LLM-based TabICL approaches are constrained to few-shot scenarios due to the sequence length limitations of LLMs, as tabular instances represented in plain text consume substantial tokens. To address this limitation and enable scalable TabICL for any data size, we propose retrieval-augmented LLMs tailored to tabular data. Our approach incorporates a customized retrieval module, combined with retrieval-guided instruction-tuning for LLMs. This enables LLMs to effectively leverage larger datasets, achieving significantly improved performance across 69 widely recognized datasets and demonstrating promising scaling behavior. Extensive comparisons with state-of-the-art tabular models reveal that, while LLM-based TabICL still lags behind well-tuned numeric models in overall performance, it uncovers powerful algorithms under limited contexts, enhances ensemble diversity, and excels on specific datasets. These unique properties underscore the potential of language as a universal and accessible interface for scalable tabular data learning.

cs.CL↗

arXiv2024

ElasTST: Towards Robust Varied-Horizon Forecasting with Elastic Time-Series Transformer

Numerous industrial sectors necessitate models capable of providing robust forecasts across various horizons. Despite the recent strides in crafting specific architectures for time-series forecasting and developing pre-trained universal models, a comprehensive examination of their capability in accommodating varied-horizon forecasting during inference is still lacking. This paper bridges this gap through the design and evaluation of the Elastic Time-Series Transformer (ElasTST). The ElasTST model incorporates a non-autoregressive design with placeholders and structured self-attention masks, warranting future outputs that are invariant to adjustments in inference horizons. A tunable version of rotary position embedding is also integrated into ElasTST to capture time-series-specific periods and enhance adaptability to different horizons. Additionally, ElasTST employs a multi-scale patch design, effectively integrating both fine-grained and coarse-grained information. During the training phase, ElasTST uses a horizon reweighting strategy that approximates the effect of random sampling across multiple horizons with a single fixed horizon setting. Through comprehensive experiments and comparisons with state-of-the-art time-series architectures and contemporary foundation models, we demonstrate the efficacy of ElasTST's unique design elements. Our findings position ElasTST as a robust solution for the practical necessity of varied-horizon forecasting.

cs.LG↗

arXiv2024

ProbTS: Benchmarking Point and Distributional Forecasting across Diverse Prediction Horizons

Delivering precise point and distributional forecasts across a spectrum of prediction horizons represents a significant and enduring challenge in the application of time-series forecasting within various industries. Prior research on developing deep learning models for time-series forecasting has often concentrated on isolated aspects, such as long-term point forecasting or short-term probabilistic estimations. This narrow focus may result in skewed methodological choices and hinder the adaptability of these models to uncharted scenarios. While there is a rising trend in developing universal forecasting models, a thorough understanding of their advantages and drawbacks, especially regarding essential forecasting needs like point and distributional forecasts across short and long horizons, is still lacking. In this paper, we present ProbTS, a benchmark tool designed as a unified platform to evaluate these fundamental forecasting needs and to conduct a rigorous comparative analysis of numerous cutting-edge studies from recent years. We dissect the distinctive data characteristics arising from disparate forecasting requirements and elucidate how these characteristics can skew methodological preferences in typical research trajectories, which often fail to fully accommodate essential forecasting needs. Building on this, we examine the latest models for universal time-series forecasting and discover that our analyses of methodological strengths and weaknesses are also applicable to these universal models. Finally, we outline the limitations inherent in current research and underscore several avenues for future exploration.

cs.LG↗

arXiv2024

PTaRL: Prototype-based Tabular Representation Learning via Space Calibration

Tabular data have been playing a mostly important role in diverse real-world fields, such as healthcare, engineering, finance, etc. With the recent success of deep learning, many tabular machine learning (ML) methods based on deep networks (e.g., Transformer, ResNet) have achieved competitive performance on tabular benchmarks. However, existing deep tabular ML methods suffer from the representation entanglement and localization, which largely hinders their prediction performance and leads to performance inconsistency on tabular tasks. To overcome these problems, we explore a novel direction of applying prototype learning for tabular ML and propose a prototype-based tabular representation learning framework, PTaRL, for tabular prediction tasks. The core idea of PTaRL is to construct prototype-based projection space (P-Space) and learn the disentangled representation around global data prototypes. Specifically, PTaRL mainly involves two stages: (i) Prototype Generation, that constructs global prototypes as the basis vectors of P-Space for representation, and (ii) Prototype Projection, that projects the data samples into P-Space and keeps the core global data information via Optimal Transport. Then, to further acquire the disentangled representations, we constrain PTaRL with two strategies: (i) to diversify the coordinates towards global prototypes of different representations within P-Space, we bring up a diversification constraint for representation calibration; (ii) to avoid prototype entanglement in P-Space, we introduce a matrix orthogonalization constraint to ensure the independence of global prototypes. Finally, we conduct extensive experiments in PTaRL coupled with state-of-the-art deep tabular ML models on various tabular benchmarks and the results have shown our consistent superiority.

cs.LG↗

arXiv2024

From Supervised to Generative: A Novel Paradigm for Tabular Deep Learning with Large Language Models

Tabular data is foundational to predictive modeling in various crucial industries, including healthcare, finance, retail, sustainability, etc. Despite the progress made in specialized models, there is an increasing demand for universal models that can transfer knowledge, generalize from limited data, and follow human instructions. These are challenges that current tabular deep learning approaches have not fully tackled. Here we introduce Generative Tabular Learning (GTL), a novel framework that integrates the advanced functionalities of large language models (LLMs)-such as prompt-based zero-shot generalization and in-context learning-into tabular deep learning. GTL capitalizes on the pre-training of LLMs on diverse tabular data, enhancing their understanding of domain-specific knowledge, numerical sequences, and statistical dependencies critical for accurate predictions. Our empirical study spans 384 public datasets, rigorously analyzing GTL's convergence and scaling behaviors and assessing the impact of varied data templates. The GTL-enhanced LLaMA-2 model demonstrates superior zero-shot and in-context learning capabilities across numerous classification and regression tasks. Notably, it achieves this without fine-tuning, outperforming traditional methods and rivaling state-of-the-art models like GPT-4 in certain cases. Through GTL, we not only foster a deeper integration of LLMs' sophisticated abilities into tabular data comprehension and application but also offer a new training resource and a test bed for LLMs to enhance their ability to comprehend tabular data. To facilitate reproducible research, we release our code, data, and model checkpoints at https://github.com/microsoft/Industrial-Foundation-Models.

cs.LG↗

arXiv2024

Large Language Model as a Universal Clinical Multi-task Decoder

The development of effective machine learning methodologies for enhancing the efficiency and accuracy of clinical systems is crucial. Despite significant research efforts, managing a plethora of diversified clinical tasks and adapting to emerging new tasks remain significant challenges. This paper presents a novel paradigm that employs a pre-trained large language model as a universal clinical multi-task decoder. This approach leverages the flexibility and diversity of language expressions to handle task topic variations and associated arguments. The introduction of a new task simply requires the addition of a new instruction template. We validate this framework across hundreds of tasks, demonstrating its robustness in facilitating multi-task predictions, performing on par with traditional multi-task learning and single-task learning approaches. Moreover, it shows exceptional adaptability to new tasks, with impressive zero-shot performance in some instances and superior data efficiency in few-shot scenarios. This novel approach offers a unified solution to manage a wide array of new and emerging tasks in clinical applications.

cs.CL↗

arXiv2024

BatteryML:An Open-source platform for Machine Learning on Battery Degradation

Battery degradation remains a pivotal concern in the energy storage domain, with machine learning emerging as a potent tool to drive forward insights and solutions. However, this intersection of electrochemical science and machine learning poses complex challenges. Machine learning experts often grapple with the intricacies of battery science, while battery researchers face hurdles in adapting intricate models tailored to specific datasets. Beyond this, a cohesive standard for battery degradation modeling, inclusive of data formats and evaluative benchmarks, is conspicuously absent. Recognizing these impediments, we present BatteryML - a one-step, all-encompass, and open-source platform designed to unify data preprocessing, feature extraction, and the implementation of both traditional and state-of-the-art models. This streamlined approach promises to enhance the practicality and efficiency of research applications. BatteryML seeks to fill this void, fostering an environment where experts from diverse specializations can collaboratively contribute, thus elevating the collective understanding and advancement of battery research.The code for our project is publicly available on GitHub at https://github.com/microsoft/BatteryML.

cs.LG↗

arXiv2024

IN-Flow: Instance Normalization Flow for Non-stationary Time Series Forecasting

Due to the non-stationarity of time series, the distribution shift problem largely hinders the performance of time series forecasting. Existing solutions either rely on using certain statistics to specify the shift, or developing specific mechanisms for certain network architectures. However, the former would fail for the unknown shift beyond simple statistics, while the latter has limited compatibility on different forecasting models. To overcome these problems, we first propose a decoupled formulation for time series forecasting, with no reliance on fixed statistics and no restriction on forecasting architectures. This formulation regards the removing-shift procedure as a special transformation between a raw distribution and a desired target distribution and separates it from the forecasting. Such a formulation is further formalized into a bi-level optimization problem, to enable the joint learning of the transformation (outer loop) and forecasting (inner loop). Moreover, the special requirements of expressiveness and bi-direction for the transformation motivate us to propose instance normalization flow (IN-Flow), a novel invertible network for time series transformation. Different from the classic "normalizing flow" models, IN-Flow does not aim for normalizing input to the prior distribution (e.g., Gaussian distribution) for generation, but creatively transforms time series distribution by stacking normalization layers and flow-based invertible networks, which is thus named "normalization" flow. Finally, we have conducted extensive experiments on both synthetic data and real-world data, which demonstrate the superiority of our method.

cs.LG↗

arXiv2024

DEWP: Deep Expansion Learning for Wind Power Forecasting

Wind is one kind of high-efficient, environmentally-friendly and cost-effective energy source. Wind power, as one of the largest renewable energy in the world, has been playing a more and more important role in supplying electricity. Though growing dramatically in recent years, the amount of generated wind power can be directly or latently affected by multiple uncertain factors, such as wind speed, wind direction, temperatures, etc. More importantly, there exist very complicated dependencies of the generated power on the latent composition of these multiple time-evolving variables, which are always ignored by existing works and thus largely hinder the prediction performances. To this end, we propose DEWP, a novel Deep Expansion learning for Wind Power forecasting framework to carefully model the complicated dependencies with adequate expressiveness. DEWP starts with a stack-by-stack architecture, where each stack is composed of (i) a variable expansion block that makes use of convolutional layers to capture dependencies among multiple variables; (ii) a time expansion block that applies Fourier series and backcast/forecast mechanism to learn temporal dependencies in sequential patterns. These two tailored blocks expand raw inputs into different latent feature spaces which can model different levels of dependencies of time-evolving sequential data. Moreover, we propose an inference block corresponding for each stack, which applies multi-head self-attentions to acquire attentive features and maps expanded latent representations into generated wind power. In addition, to make DEWP more expressive in handling deep neural architectures, we adapt doubly residue learning to process stack-by-stack outputs. Finally, we present extensive experiments in the real-world wind power forecasting application on two datasets from two different turbines to demonstrate the effectiveness of our approach.

cs.CE↗

arXiv2023

UADB: Unsupervised Anomaly Detection Booster

Unsupervised Anomaly Detection (UAD) is a key data mining problem owing to its wide real-world applications. Due to the complete absence of supervision signals, UAD methods rely on implicit assumptions about anomalous patterns (e.g., scattered/sparsely/densely clustered) to detect anomalies. However, real-world data are complex and vary significantly across different domains. No single assumption can describe such complexity and be valid in all scenarios. This is also confirmed by recent research that shows no UAD method is omnipotent. Based on above observations, instead of searching for a magic universal winner assumption, we seek to design a general UAD Booster (UADB) that empowers any UAD models with adaptability to different data. This is a challenging task given the heterogeneous model structures and assumptions adopted by existing UAD methods. To achieve this, we dive deep into the UAD problem and find that compared to normal data, anomalies (i) lack clear structure/pattern in feature space, thus (ii) harder to learn by model without a suitable assumption, and finally, leads to (iii) high variance between different learners. In light of these findings, we propose to (i) distill the knowledge of the source UAD model to an imitation learner (booster) that holds no data assumption, then (ii) exploit the variance between them to perform automatic correction, and thus (iii) improve the booster over the original UAD model. We use a neural network as the booster for its strong expressive power as a universal approximator and ability to perform flexible post-hoc tuning. Note that UADB is a model-agnostic framework that can enhance heterogeneous UAD models in a unified way. Extensive experiments on over 80 tabular datasets demonstrate the effectiveness of UADB.

cs.LG↗

arXiv2023

Accurate battery lifetime prediction across diverse aging conditions with deep learning

Accurately predicting the lifetime of battery cells in early cycles holds tremendous value for battery research and development as well as numerous downstream applications. This task is rather challenging because diverse conditions, such as electrode materials, operating conditions, and working environments, collectively determine complex capacity-degradation behaviors. However, current prediction methods are developed and validated under limited aging conditions, resulting in questionable adaptability to varied aging conditions and an inability to fully benefit from historical data collected under different conditions. Here we introduce a universal deep learning approach that is capable of accommodating various aging conditions and facilitating effective learning under low-resource conditions by leveraging data from rich conditions. Our key finding is that incorporating inter-cell feature differences, rather than solely considering single-cell characteristics, significantly increases the accuracy of battery lifetime prediction and its cross-condition robustness. Accordingly, we develop a holistic learning framework accommodating both single-cell and inter-cell modeling. A comprehensive benchmark is built for evaluation, encompassing 401 battery cells utilizing 5 prevalent electrode materials across 168 cycling conditions. We demonstrate remarkable capabilities in learning across diverse aging conditions, exclusively achieving 10% prediction error using the first 100 cycles, and in facilitating low-resource learning, almost halving the error of single-cell modeling in many cases. More broadly, by breaking the learning boundaries among different aging conditions, our approach could significantly accelerate the development and optimization of lithium-ion batteries.

eess.SP↗

arXiv2023

Warpformer: A Multi-scale Modeling Approach for Irregular Clinical Time Series

Irregularly sampled multivariate time series are ubiquitous in various fields, particularly in healthcare, and exhibit two key characteristics: intra-series irregularity and inter-series discrepancy. Intra-series irregularity refers to the fact that time-series signals are often recorded at irregular intervals, while inter-series discrepancy refers to the significant variability in sampling rates among diverse series. However, recent advances in irregular time series have primarily focused on addressing intra-series irregularity, overlooking the issue of inter-series discrepancy. To bridge this gap, we present Warpformer, a novel approach that fully considers these two characteristics. In a nutshell, Warpformer has several crucial designs, including a specific input representation that explicitly characterizes both intra-series irregularity and inter-series discrepancy, a warping module that adaptively unifies irregular time series in a given scale, and a customized attention module for representation learning. Additionally, we stack multiple warping and attention modules to learn at different scales, producing multi-scale representations that balance coarse-grained and fine-grained signals for downstream tasks. We conduct extensive experiments on widely used datasets and a new large-scale benchmark built from clinical databases. The results demonstrate the superiority of Warpformer over existing state-of-the-art approaches.

cs.LG↗