arXiv subjects

Weiqing Liu

Publications and source records attributed to Weiqing Liu.

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

Agent^2 RL-Bench: Can LLM Agents Engineer Agentic RL Post-Training?

We introduce Agent2 RL-Bench, a compact diagnostic benchmark for evaluating agentic RL post-training, which tests whether LLM agents can autonomously design, implement, debug, and execute post-training pipelines that improve foundation models. RL post-training increasingly drives model alignment and specialization, yet existing benchmarks are largely static, rewarding supervised fine-tuning or script generation without assessing an agent's ability to close an interactive RL loop. Agent2 RL-Bench provides a unified agent-facing interface: each run starts from an isolated workspace containing a base model, task data, instructions, and a grading API, and agents must iterate within a fixed budget by training models and submitting artifacts for evaluation. The benchmark spans six tasks across three levels, from static rule-based training to judge-based optimization and closed-loop online RL with trajectory collection. Two diagnostic skills, namely runtime recording and post-hoc summarization, enable structured analysis of agent behavior, facilitating smooth and effective iteration of the benchmark's evaluation framework. Across five agent systems and six driver LLMs, agents show intelligent behavior but clear limitations: one RL-oriented run improves ALFWorld from 4.85 to 93.28 via SFT warm-up and GRPO with online rollouts, yet DeepSearchQA remains difficult, most successful routes rely on supervised pipelines, and interactive outcomes show large single-run differences across agent stacks. Overall, Agent2 RL-Bench shows that current agents can sometimes engineer online RL, but stable agent-driven RL post-training remains rare under fixed budgets. It also demonstrates that our benchmark provides a strong and effective evaluation framework for future research in this direction. Code is available at https://github.com/microsoft/RD-Agent/blob/main/rdagent/scenarios/rl/autorl_bench/README.md

cs.AI↗

arXiv2026

Reasoning as Gradient: Scaling MLE Agents Beyond Tree Search

LLM-based agents for machine learning engineering (MLE) predominantly rely on tree search, a form of gradient-free optimization that uses scalar validation scores to rank candidates. As LLM reasoning capabilities improve, exhaustive enumeration becomes increasingly inefficient compared to directed updates, analogous to how accurate gradients enable efficient descent over random search. We introduce Gome, an MLE agent that operationalizes gradient-based optimization. Gome maps structured diagnostic reasoning to gradient computation, success memory to momentum, and multi-trace execution to distributed optimization. Under a closed-world protocol that isolates architectural effects from external knowledge, Gome achieves a state-of-the-art 35.1\% any-medal rate on MLE-Bench with a restricted 12-hour budget on a single V100 GPU. Scaling experiments across 10 models reveal a critical crossover: with weaker models, tree search retains advantages by compensating for unreliable reasoning through exhaustive exploration; as reasoning capability strengthens, gradient-based optimization progressively outperforms, with the gap widening at frontier-tier models. Given the rapid advancement of reasoning-oriented LLMs, this positions gradient-based optimization as an increasingly favorable paradigm. We release our codebase and GPT-5 traces at https://github.com/microsoft/RD-Agent.

cs.LG↗

arXiv2026

FT-Dojo: Towards Autonomous LLM Fine-Tuning with Language Agents

Fine-tuning large language models for vertical domains remains labor-intensive, requiring practitioners to curate data, configure training, and iteratively diagnose model behavior. Despite growing interest in autonomous machine learning and language agents, end-to-end LLM fine-tuning has not been systematically studied as an interactive agent task. We introduce FT-Dojo, an interactive benchmark environment for autonomous LLM fine-tuning, comprising 13 tasks across 5 domains. Rather than a new collection of static datasets, FT-Dojo standardizes a task interface, shared raw-data repository, sandboxed execution environment, structured feedback protocol, and held-out evaluation procedure. We further develop FT-Agent, a fine-tuning-oriented autonomous framework that uses structured iteration planning, fail-fast validation, and multi-level feedback analysis to refine data and training strategies. Experiments show that FT-Agent provides a strong initial baseline, achieving the best performance on 10 out of 13 tasks, with additional controlled comparisons against frontier agents, open-source planning backbones, and multi-run statistics supporting the main findings. Case studies show that agents can recover from failures through cumulative learning, while still exposing limitations in causal diagnosis and long-horizon planning. The implementation is available at https://github.com/microsoft/rd-agent.

cs.AI↗

arXiv2025

Less Is More: Generating Time Series with LLaMA-Style Autoregression in Simple Factorized Latent Spaces

Generative models for multivariate time series are essential for data augmentation, simulation, and privacy preservation, yet current state-of-the-art diffusion-based approaches are slow and limited to fixed-length windows. We propose FAR-TS, a simple yet effective framework that combines disentangled factorization with an autoregressive Transformer over a discrete, quantized latent space to generate time series. Each time series is decomposed into a data-adaptive basis that captures static cross-channel correlations and temporal coefficients that are vector-quantized into discrete tokens. A LLaMA-style autoregressive Transformer then models these token sequences, enabling fast and controllable generation of sequences with arbitrary length. Owing to its streamlined design, FAR-TS achieves orders-of-magnitude faster generation than Diffusion-TS while preserving cross-channel correlations and an interpretable latent space, enabling high-quality and flexible time series synthesis.

cs.LG↗

arXiv2025

Agent-Based Modelling for Real-World Stock Markets under Behavioral Economic Principles

The reproduction of realistic dynamics in financial markets is of great significance, as it enhances our understanding of market evolution beyond other physical processes, and facilitates the development and backtesting of investment strategies. Most existing literature approaches this issue as a time series forecasting problem, which often faces challenges such as 1) overfitting historical data, 2) failing to reconstruct stylized facts, and 3) limiting users' ability to conduct counterfactual analyses. To address these limitations, we employ agent-based modeling (ABM) for market simulation, where each trader acts as an autonomous agent guided by established behavioral-economic principles. The parameters of the agent model are subsequently calibrated using deep learning techniques. Additionally, we align our agent model with publicly available economic indices, such as the Consumer Price Index (CPI), to enhance the explainability of our system's outcomes. Our experiments demonstrate that the ABM method effectively reproduces market dynamics with a confidence level of 90%, accurately reflecting well-known stylized facts. Furthermore, the calibration process proves to be more computationally efficient compared to other existing methods that perform simulation-based inference. We also present case studies illustrating the correlation between agent parameters and economic indices.

cs.MA↗

arXiv2025

R&D-Agent: An LLM-Agent Framework Towards Autonomous Data Science

Recent advances in AI and ML have transformed data science, yet increasing complexity and expertise requirements continue to hinder progress. Although crowd-sourcing platforms alleviate some challenges, high-level machine learning engineering (MLE) tasks remain labor-intensive and iterative. We introduce R&D-Agent, a comprehensive, decoupled, and extensible framework that formalizes the MLE process. R&D-Agent defines the MLE workflow into two phases and six components, turning agent design for MLE from ad-hoc craftsmanship into a principled, testable process. Although several existing agents report promising gains on their chosen components, they can mostly be summarized as a partial optimization from our framework's simple baseline. Inspired by human experts, we designed efficient and effective agents within this framework that achieve state-of-the-art performance. Evaluated on MLE-Bench, the agent built on R&D-Agent ranks as the top-performing machine learning engineering agent, achieving 35.1% any medal rate, demonstrating the ability of the framework to speed up innovation and improve accuracy across a wide range of data science applications. We have open-sourced R&D-Agent on GitHub: https://github.com/microsoft/RD-Agent.

cs.AI↗

arXiv2025

Functional Complexity-adaptive Temporal Tensor Decomposition

Tensor decomposition is a fundamental tool for analyzing multi-dimensional data by learning low-rank factors to represent high-order interactions. While recent works on temporal tensor decomposition have made significant progress by incorporating continuous timestamps in latent factors, they still struggle with general tensor data with continuous indexes not only in the temporal mode but also in other modes, such as spatial coordinates in climate data. Moreover, the challenge of self-adapting model complexity is largely unexplored in functional temporal tensor models, with existing methods being inapplicable in this setting. To address these limitations, we propose functional \underline{C}omplexity-\underline{A}daptive \underline{T}emporal \underline{T}ensor d\underline{E}composition (\textsc{Catte}). Our approach encodes continuous spatial indexes as learnable Fourier features and employs neural ODEs in latent space to learn the temporal trajectories of factors. To enable automatic adaptation of model complexity, we introduce a sparsity-inducing prior over the factor trajectories. We develop an efficient variational inference scheme with an analytical evidence lower bound, enabling sampling-free optimization. Through extensive experiments on both synthetic and real-world datasets, we demonstrate that \textsc{Catte} not only reveals the underlying ranks of functional temporal tensors but also significantly outperforms existing methods in prediction performance and robustness against noise.

cs.LG↗

arXiv2025

Generating Full-field Evolution of Physical Dynamics from Irregular Sparse Observations

Modeling and reconstructing multidimensional physical dynamics from sparse and off-grid observations presents a fundamental challenge in scientific research. Recently, diffusion-based generative modeling shows promising potential for physical simulation. However, current approaches typically operate on on-grid data with preset spatiotemporal resolution, but struggle with the sparsely observed and continuous nature of real-world physical dynamics. To fill the gaps, we present SDIFT, Sequential DIffusion in Functional Tucker space, a novel framework that generates full-field evolution of physical dynamics from irregular sparse observations. SDIFT leverages the functional Tucker model as the latent space representer with proven universal approximation property, and represents observations as latent functions and Tucker core sequences. We then construct a sequential diffusion model with temporally augmented UNet in the functional Tucker space, denoising noise drawn from a Gaussian process to generate the sequence of core tensors. At the posterior sampling stage, we propose a Message-Passing Posterior Sampling mechanism, enabling conditional generation of the entire sequence guided by observations at limited time steps. We validate SDIFT on three physical systems spanning astronomical (supernova explosions, light-year scale), environmental (ocean sound speed fields, kilometer scale), and molecular (organic liquid, millimeter scale) domains, demonstrating significant improvements in both reconstruction accuracy and computational efficiency compared to state-of-the-art approaches.

cs.LG↗

arXiv2025

R&D-Agent-Quant: A Multi-Agent Framework for Data-Centric Factors and Model Joint Optimization

Financial markets pose fundamental challenges for asset return prediction due to their high dimensionality, non-stationarity, and persistent volatility. Despite advances in large language models and multi-agent systems, current quantitative research pipelines suffer from limited automation, weak interpretability, and fragmented coordination across key components such as factor mining and model innovation. In this paper, we propose R&D-Agent for Quantitative Finance, in short RD-Agent(Q), the first data-centric multi-agent framework designed to automate the full-stack research and development of quantitative strategies via coordinated factor-model co-optimization. RD-Agent(Q) decomposes the quant process into two iterative stages: a Research stage that dynamically sets goal-aligned prompts, formulates hypotheses based on domain priors, and maps them to concrete tasks, and a Development stage that employs a code-generation agent, Co-STEER, to implement task-specific code, which is then executed in real-market backtests. The two stages are connected through a feedback stage that thoroughly evaluates experimental outcomes and informs subsequent iterations, with a multi-armed bandit scheduler for adaptive direction selection. Empirically, RD-Agent(Q) achieves up to 2X higher annualized returns than classical factor libraries using 70% fewer factors, and outperforms state-of-the-art deep time-series models on real markets. Its joint factor-model optimization delivers a strong balance between predictive accuracy and strategy robustness. Our code is available at: https://github.com/microsoft/RD-Agent.

q-fin.CP↗

arXiv2025

MarS: a Financial Market Simulation Engine Powered by Generative Foundation Model

Generative models aim to simulate realistic effects of various actions across different contexts, from text generation to visual effects. Despite significant efforts to build real-world simulators, the application of generative models to virtual worlds, like financial markets, remains under-explored. In financial markets, generative models can simulate complex market effects of participants with various behaviors, enabling interaction under different market conditions, and training strategies without financial risk. This simulation relies on the finest structured data in financial market like orders thus building the finest realistic simulation. We propose Large Market Model (LMM), an order-level generative foundation model, for financial market simulation, akin to language modeling in the digital world. Our financial Market Simulation engine (MarS), powered by LMM, addresses the domain-specific need for realistic, interactive and controllable order generation. Key observations include LMM's strong scalability across data size and model complexity, and MarS's robust and practicable realism in controlled generation with market impact. We showcase MarS as a forecast tool, detection system, analysis platform, and agent training environment, thus demonstrating MarS's "paradigm shift" potential for a variety of financial applications. We release the code of MarS at https://github.com/microsoft/MarS/.

q-fin.CP↗

arXiv2024

BPQP: A Differentiable Convex Optimization Framework for Efficient End-to-End Learning

Data-driven decision-making processes increasingly utilize end-to-end learnable deep neural networks to render final decisions. Sometimes, the output of the forward functions in certain layers is determined by the solutions to mathematical optimization problems, leading to the emergence of differentiable optimization layers that permit gradient back-propagation. However, real-world scenarios often involve large-scale datasets and numerous constraints, presenting significant challenges. Current methods for differentiating optimization problems typically rely on implicit differentiation, which necessitates costly computations on the Jacobian matrices, resulting in low efficiency. In this paper, we introduce BPQP, a differentiable convex optimization framework designed for efficient end-to-end learning. To enhance efficiency, we reformulate the backward pass as a simplified and decoupled quadratic programming problem by leveraging the structural properties of the KKT matrix. This reformulation enables the use of first-order optimization algorithms in calculating the backward pass gradients, allowing our framework to potentially utilize any state-of-the-art solver. As solver technologies evolve, BPQP can continuously adapt and improve its efficiency. Extensive experiments on both simulated and real-world datasets demonstrate that BPQP achieves a significant improvement in efficiency--typically an order of magnitude faster in overall execution time compared to other differentiable optimization layers. Our results not only highlight the efficiency gains of BPQP but also underscore its superiority over differentiable optimization layer baselines.

cs.LG↗

arXiv2024

Controllable Financial Market Generation with Diffusion Guided Meta Agent

Generative modeling has transformed many fields, such as language and visual modeling, while its application in financial markets remains under-explored. As the minimal unit within a financial market is an order, order-flow modeling represents a fundamental generative financial task. However, current approaches often yield unsatisfactory fidelity in generating order flow, and their generation lacks controllability, thereby limiting their practical applications. In this paper, we formulate the challenge of controllable financial market generation, and propose a Diffusion Guided Meta Agent (DigMA) model to address it. Specifically, we employ a conditional diffusion model to capture the dynamics of the market state represented by time-evolving distribution parameters of the mid-price return rate and the order arrival rate, and we define a meta agent with financial economic priors to generate orders from the corresponding distributions. Extensive experimental results show that DigMA achieves superior controllability and generation fidelity. Moreover, we validate its effectiveness as a generative environment for downstream high-frequency trading tasks and its computational efficiency.

cs.CE↗

arXiv2024

Towards Data-Centric Automatic R&D

The progress of humanity is driven by those successful discoveries accompanied by countless failed experiments. Researchers often seek the potential research directions by reading and then verifying them through experiments. The process imposes a significant burden on researchers. In the past decade, the data-driven black-box deep learning method has demonstrated its effectiveness in a wide range of real-world scenarios, which exacerbates the experimental burden of researchers and thus renders the potential successful discoveries veiled. Therefore, automating such a research and development (R&D) process is an urgent need. In this paper, we serve as the first effort to formalize the goal by proposing a Real-world Data-centric automatic R&D Benchmark, namely RD2Bench. RD2Bench benchmarks all the operations in data-centric automatic R&D (D-CARD) as a whole to navigate future work toward our goal directly. We focus on evaluating the interaction and synergistic effects of various model capabilities and aiding in selecting well-performing trustworthy models. Although RD2Bench is very challenging to the state-of-the-art (SOTA) large language model (LLM) named GPT-4, indicating ample research opportunities and more research efforts, LLMs possess promising potential to bring more significant development to D-CARD: They are able to implement some simple methods without adopting any additional techniques. We appeal to future work to take developing techniques for tackling automatic R&D into consideration, thus bringing the opportunities of the potential revolutionary upgrade to human productivity.

cs.AI↗

arXiv2024

Collaborative Evolving Strategy for Automatic Data-Centric Development

Artificial Intelligence (AI) significantly influences many fields, largely thanks to the vast amounts of high-quality data for machine learning models. The emphasis is now on a data-centric AI strategy, prioritizing data development over model design progress. Automating this process is crucial. In this paper, we serve as the first work to introduce the automatic data-centric development (AD^2) task and outline its core challenges, which require domain-experts-like task scheduling and implementation capability, largely unexplored by previous work. By leveraging the strong complex problem-solving capabilities of large language models (LLMs), we propose an LLM-based autonomous agent, equipped with a strategy named Collaborative Knowledge-STudying-Enhanced Evolution by Retrieval (Co-STEER), to simultaneously address all the challenges. Specifically, our proposed Co-STEER agent enriches its domain knowledge through our proposed evolving strategy and develops both its scheduling and implementation skills by accumulating and retrieving domain-specific practical experience. With an improved schedule, the capability for implementation accelerates. Simultaneously, as implementation feedback becomes more thorough, the scheduling accuracy increases. These two capabilities evolve together through practical feedback, enabling a collaborative evolution process. Extensive experimental results demonstrate that our Co-STEER agent breaks new ground in AD^2 research, possesses strong evolvable schedule and implementation ability, and demonstrates the significant effectiveness of its components. Our Co-STEER paves the way for AD^2 advancements.

cs.AI↗

arXiv2024

MG-TSD: Multi-Granularity Time Series Diffusion Models with Guided Learning Process

Recently, diffusion probabilistic models have attracted attention in generative time series forecasting due to their remarkable capacity to generate high-fidelity samples. However, the effective utilization of their strong modeling ability in the probabilistic time series forecasting task remains an open question, partially due to the challenge of instability arising from their stochastic nature. To address this challenge, we introduce a novel Multi-Granularity Time Series Diffusion (MG-TSD) model, which achieves state-of-the-art predictive performance by leveraging the inherent granularity levels within the data as given targets at intermediate diffusion steps to guide the learning process of diffusion models. The way to construct the targets is motivated by the observation that the forward process of the diffusion model, which sequentially corrupts the data distribution to a standard normal distribution, intuitively aligns with the process of smoothing fine-grained data into a coarse-grained representation, both of which result in a gradual loss of fine distribution features. In the study, we derive a novel multi-granularity guidance diffusion loss function and propose a concise implementation method to effectively utilize coarse-grained data across various granularity levels. More importantly, our approach does not rely on additional external data, making it versatile and applicable across various domains. Extensive experiments conducted on real-world datasets demonstrate that our MG-TSD model outperforms existing time series prediction methods.

cs.LG↗

arXiv2023

Leveraging Large Language Model for Automatic Evolving of Industrial Data-Centric R&D Cycle

In the wake of relentless digital transformation, data-driven solutions are emerging as powerful tools to address multifarious industrial tasks such as forecasting, anomaly detection, planning, and even complex decision-making. Although data-centric R&D has been pivotal in harnessing these solutions, it often comes with significant costs in terms of human, computational, and time resources. This paper delves into the potential of large language models (LLMs) to expedite the evolution cycle of data-centric R&D. Assessing the foundational elements of data-centric R&D, including heterogeneous task-related data, multi-facet domain knowledge, and diverse computing-functional tools, we explore how well LLMs can understand domain-specific requirements, generate professional ideas, utilize domain-specific tools to conduct experiments, interpret results, and incorporate knowledge from past endeavors to tackle new challenges. We take quantitative investment research as a typical example of industrial data-centric R&D scenario and verified our proposed framework upon our full-stack open-sourced quantitative research platform Qlib and obtained promising results which shed light on our vision of automatic evolving of industrial data-centric R&D cycle.

cs.AI↗

arXiv2023

Microstructure-Empowered Stock Factor Extraction and Utilization

High-frequency quantitative investment is a crucial aspect of stock investment. Notably, order flow data plays a critical role as it provides the most detailed level of information among high-frequency trading data, including comprehensive data from the order book and transaction records at the tick level. The order flow data is extremely valuable for market analysis as it equips traders with essential insights for making informed decisions. However, extracting and effectively utilizing order flow data present challenges due to the large volume of data involved and the limitations of traditional factor mining techniques, which are primarily designed for coarser-level stock data. To address these challenges, we propose a novel framework that aims to effectively extract essential factors from order flow data for diverse downstream tasks across different granularities and scenarios. Our method consists of a Context Encoder and an Factor Extractor. The Context Encoder learns an embedding for the current order flow data segment's context by considering both the expected and actual market state. In addition, the Factor Extractor uses unsupervised learning methods to select such important signals that are most distinct from the majority within the given context. The extracted factors are then utilized for downstream tasks. In empirical studies, our proposed framework efficiently handles an entire year of stock order flow data across diverse scenarios, offering a broader range of applications compared to existing tick-level approaches that are limited to only a few days of stock data. We demonstrate that our method extracts superior factors from order flow data, enabling significant improvement for stock trend prediction and order execution tasks at the second and minute level.

q-fin.ST↗