arXiv subjects

Zhuo Yang

Publications and source records attributed to Zhuo Yang.

At least 37 records · Page 2Linked to original sources

arXiv2026

SpecMol: A Spectroscopy-Grounded Foundation Model for Multi-Task Molecular Learning

Large language models have emerged as transformative tools in molecular science, demonstrating remarkable potential in molecular property prediction and de novo molecular design. However, their application to spectroscopy remains notably limited, despite its foundational role in experimental molecular characterization and structural validation. Progress in spectroscopy-grounded reasoning has been hindered by the lack of standardized spectral representations and comprehensive evaluation protocols, making cross-study comparisons difficult. To bridge this gap, we present a unified framework for spectroscopy-grounded molecular modeling and evaluation. At its core, the SpecMol foundation model integrates spectral interpretation, molecular representation learning, and three-dimensional structure generation within a single interface. Complementing this, we establish SpecMol-Bench as a systematic evaluation protocol encompassing cross-modal tasks: spectra-to-structure elucidation, structure-to-spectra simulation, and SMILES-to-3D conformation generation. Under this unified framework, SpecMol achieves accurate spectra-driven structure elucidation and reproduces experimental nuclear magnetic resonance characteristics with high fidelity. The model also generates chemically valid three-dimensional conformations directly from SMILES strings and consistently outperforms existing general-purpose molecular language models across standardized evaluation metrics. Code is available at https://github.com/Eurekashen/SpecMol

cs.LG↗

arXiv2026

NMRTrans: Structure Elucidation from Experimental NMR Spectra via Set Transformers

Nuclear Magnetic Resonance (NMR) spectroscopy is fundamental for molecular structure elucidation, yet interpreting spectra at scale remains time-consuming and highly expertise-dependent. While recent spectrum-as-language modeling and retrieval-based methods have shown promise, they rely heavily on large corpora of computed spectra and exhibit notable performance drops when applied to experimental measurements. To address these issues, we build NMRSpec, a large-scale corpus of experimental $^1$H and $^{13}$C spectra mined from chemical literature, and propose NMRTrans, which models spectra as unordered peak sets and aligns the model's inductive bias with the physical nature of NMR. To our best knowledge, NMRTrans is the first NMR Transformer trained solely on large-scale experimental spectra and achieves state-of-the-art performance on experimental benchmarks, improving Top-10 Accuracy over the strongest baseline by +17.82 points (61.15% vs. 43.33%), and underscoring the importance of experimental data and structure-aware architectures for reliable NMR structure elucidation.

physics.chem-ph↗

arXiv2026

NMRGym: A Comprehensive Benchmark for Nuclear Magnetic Resonance Based Molecular Structure Elucidation

Nuclear Magnetic Resonance (NMR) spectroscopy is the cornerstone of small-molecule structure elucidation. While deep learning has demonstrated significant potential in automating structure elucidation and spectral simulation, current progress is severely impeded by the reliance on synthetic datasets, which introduces significant domain shifts when applied to real-world experimental spectra. Furthermore, the lack of standardized evaluation protocols and rigorous data splitting strategies frequently leads to unfair comparisons and data leakage. To address these challenges, we introduce \textbf{NMRGym}, the largest and most comprehensive standardized dataset and benchmark derived from high-quality experimental NMR data to date. Comprising \textbf{269,999} unique molecules paired with high-fidelity $^1$H and $^{13}$C spectra, NMRGym bridges the critical gap between synthetic approximations and real-world diversity. We implement a strict quality control pipeline and unify data formats to ensure fair comparison. To strictly prevent data leakage, we enforce a scaffold-based split. Additionally, we provide fine-grained peak-atom level annotations to support future usage. Leveraging this resource, we establish a comprehensive evaluation suite covering diverse downstream tasks, including structure elucidation, functional group prediction from NMR, toxicity prediction from NMR, and spectral simulation, benchmarking representative state-of-the-art methodologies. Finally, we release an open-source leadboard with an automated leaderboard to foster community collaboration and standardize future research. The dataset, benchmark and leaderboard are publicly available at \textcolor{blue}{https://AIMS-Lab-HKUSTGZ.github.io/NMRGym/}.

cs.CE↗

arXiv2026

Dominant Kitaev Interaction and Field-induced Quantum Disordered Phase in the Cobaltate Na$_2$Co$_2$TeO$_6$

The identification of quantum spin liquid phases in Kitaev candidate materials remains a major experimental challenge. Since most Kitaev candidates develop antiferromagnetic (AFM) order at low temperatures, currently there are great interest on the field-induced magnetic disordered phase in these compounds, that are distinct from (partially) polarized states. Recently, a cobaltate Na$_2$Co$_2$TeO$_6$ has emerged as a promising Kitaev candidate with high-spin $t^{5}_{2g}e^2_g$ configuration and spin-orbit entangled $J_{\rm eff} = 1/2$ honeycomb lattice system. There are intensive studies on field-induced magnetic states and phase transitions under in-plane magnetic fields. In this study, we propose an intermediate disordered phase induced by an out-of-plane field along the $c$-axis, through high-field magnetization and magnetocaloric effect measurements. To explain the high-field behavior of Na$_2$Co$_2$TeO$_6$, we develop an effective $K$-$J$-$Γ$-$Γ^{\prime}$ spin model featuring a dominant AFM Kitaev interaction. This framework uncovers an intermediate quantum spin liquid phase, establishing the material as a unique platform for exploring Kitaev physics and field-induced quantum-disordered states.

cond-mat.str-el↗

arXiv2025

Index-ASR Technical Report

Automatic speech recognition (ASR) has witnessed remarkable progress in recent years, largely driven by the emergence of LLM-based ASR paradigm. Despite their strong performance on a variety of open-source benchmarks, existing LLM-based ASR systems still suffer from two critical limitations. First, they are prone to hallucination errors, often generating excessively long and repetitive outputs that are not well grounded in the acoustic input. Second, they provide limited support for flexible and fine-grained contextual customization. To address these challenges, we propose Index-ASR, a large-scale LLM-based ASR system designed to simultaneously enhance robustness and support customizable hotword recognition. The core idea of Index-ASR lies in the integration of LLM and large-scale training data enriched with background noise and contextual information. Experimental results show that our Index-ASR achieves strong performance on both open-source benchmarks and in-house test sets, highlighting its robustness and practicality for real-world ASR applications.

cs.SD↗

arXiv2025

MolAct: An Agentic RL Framework for Molecular Editing and Property Optimization

Molecular editing and optimization are multi-step problems that require iteratively improving properties while keeping molecules chemically valid and structurally similar. We frame both tasks as sequential, tool-guided decisions and introduce MolAct, an agentic reinforcement learning framework that employs a two-stage training paradigm: first building editing capability, then optimizing properties while reusing the learned editing behaviors. To the best of our knowledge, this is the first work to formalize molecular design as an Agentic Reinforcement Learning problem, where an LLM agent learns to interleave reasoning, tool-use, and molecular optimization. The framework enables agents to interact in multiple turns, invoking chemical tools for validity checking, property assessment, and similarity control, and leverages their feedback to refine subsequent edits. We instantiate the MolAct framework to train two model families: MolEditAgent for molecular editing tasks and MolOptAgent for molecular optimization tasks. In molecular editing, MolEditAgent-7B delivers 100, 95, and 98 valid add, delete, and substitute edits, outperforming strong closed "thinking" baselines such as DeepSeek-R1; MolEditAgent-3B approaches the performance of much larger open "thinking" models like Qwen3-32B-think. In molecular optimization, MolOptAgent-7B (trained on MolEditAgent-7B) surpasses the best closed "thinking" baseline (e.g., Claude 3.7) on LogP and remains competitive on solubility, while maintaining balanced performance across other objectives. These results highlight that treating molecular design as a multi-step, tool-augmented process is key to reliable and interpretable improvements.

cs.AI↗

arXiv2025

QCBench: Evaluating Large Language Models on Domain-Specific Quantitative Chemistry

Quantitative chemistry is central to modern chemical research, yet the ability of large language models (LLMs) to perform its rigorous, step-by-step calculations remains underexplored. To fill this blank, we propose QCBench, a Quantitative Chemistry oriented benchmark comprising 350 computational chemistry problems across 7 chemistry subfields, which contains analytical chemistry, bio/organic chemistry, general chemistry, inorganic chemistry, physical chemistry, polymer chemistry and quantum chemistry. To systematically evaluate the mathematical reasoning abilities of large language models (LLMs), they are categorized into three tiers: easy, medium, and difficult. Each problem, rooted in realistic chemical scenarios, is structured to prevent heuristic shortcuts and demand explicit numerical reasoning. QCBench enables fine-grained diagnosis of computational weaknesses, reveals model-specific limitations across difficulty levels, and lays the groundwork for future improvements such as domain-adaptive fine-tuning or multi-modal integration. Evaluations on 24 LLMs demonstrate a consistent performance degradation with increasing task complexity, highlighting the current gap between language fluency and scientific computation accuracy. Code for QCBench is available at https://github.com/jiaqingxie/QCBench.

cs.AI↗

arXiv2025

Possible evidence for Harper broadening in the yellow exciton series of Cu2O at ultrahigh magnetic fields

Hydrogen-like systems in ultra-high magnetic fields are of significant interest in interdisciplinary research. Previous studies have focused on the exciton wavefunction shrinkage under magnetic fields down to artificial crystal lattices (e.g., quantum wells, superlattices), where the effective mass approximation remains valid. However, further compression toward the natural crystal lattice scale remains experimentally challenging. In this study, we report magneto-absorption measurements on the yellow-exciton series in Cu2O using pulsed magnetic fields of up to 500 T. The strong low energy absorption features are assigned to the spin Zeeman split 2p0 and 3p0 exciton states. The high field data provides a value for the reduced effective mass of the exciton u* = 0.415 \pm 0.01me. Intriguingly, the broadening of the 2p0 ground state transition exhibits a sudden increase for ultrahigh magnetic fields above 300 T, providing possible evidence for Harper broadening - an indication of the breakdown of the effective mass approximation when the magnetic length becomes comparable to the lattice constant of the crystal.

cond-mat.mtrl-sci↗

arXiv2025

Spin-supersolidity induced quantum criticality and magnetocaloric effect in the triangular-lattice antiferromagnet Rb$_2$Co(SeO$_3$)$_2$

We performed high-field magnetization, magnetocaloric effect (MCE), and NMR measurements on the Ising triangular-lattice antiferromagnet Rb$_2$Co(SeO$_3$)$_2$. The observations of the 1/3-magnetization plateau, the split NMR lines, and the thermal activation behaviors of the spin-lattice relaxation rate $1/T_1$ between 2 T and 15.8 T provide unambiguous evidence of a gapped up-up-down (UUD) magnetic ordered phase. For fields between 15.8 T and 18.5 T, the anomaly in the magnetic susceptibility, the slow saturation of the NMR line spectral ratio with temperature, and the power-law temperature dependence of $1/T_1$ suggest the ground state to be a spin supersolid with gapless spin excitations. With further increasing the field, the Grüneisen ratio, extracted from the MCE data, reveals a continuous quantum phase transition at $H_{\rm C}\approx$ 19.5 T and a universal quantum critical scaling with the exponents $νz~\approx~$1. Near $H_{\rm C}$, the large high-temperature MCE signal and the broad peaks in the NMR Knight shift and $1/T_1$, manifest the strong spin fluctuations driven by both magnetic frustration and quantum criticality. These results establish Rb$_2$Co(SeO$_3$)$_2$ as a candidate platform for cryogenic magnetocaloric cooling.

cond-mat.str-el↗

arXiv2025

Reasoning BO: Enhancing Bayesian Optimization with Long-Context Reasoning Power of LLMs

Many real-world scientific and industrial applications require the optimization of expensive black-box functions. Bayesian Optimization (BO) provides an effective framework for such problems. However, traditional BO methods are prone to get trapped in local optima and often lack interpretable insights. To address this issue, this paper designs Reasoning BO, a novel framework that leverages reasoning models to guide the sampling process in BO while incorporating multi-agent systems and knowledge graphs for online knowledge accumulation. By integrating the reasoning and contextual understanding capabilities of Large Language Models (LLMs), we can provide strong guidance to enhance the BO process. As the optimization progresses, Reasoning BO provides real-time sampling recommendations along with critical insights grounded in plausible scientific theories, aiding in the discovery of superior solutions within the search space. We systematically evaluate our approach across 10 diverse tasks encompassing synthetic mathematical functions and complex real-world applications. The framework demonstrates its capability to progressively refine sampling strategies through real-time insights and hypothesis evolution, effectively identifying higher-performing regions of the search space for focused exploration. This process highlights the powerful reasoning and context-learning abilities of LLMs in optimization scenarios. For example, in the Direct Arylation task, our method increased the yield to 60.7%, whereas traditional BO achieved only a 25.2% yield. Furthermore, our investigation reveals that smaller LLMs, when fine-tuned through reinforcement learning, can attain comparable performance to their larger counterparts.

cs.AI↗

arXiv2025

SpectrumWorld: Artificial Intelligence Foundation for Spectroscopy

Deep learning holds immense promise for spectroscopy, yet research and evaluation in this emerging field often lack standardized formulations. To address this issue, we introduce SpectrumLab, a pioneering unified platform designed to systematize and accelerate deep learning research in spectroscopy. SpectrumLab integrates three core components: a comprehensive Python library featuring essential data processing and evaluation tools, along with leaderboards; an innovative SpectrumAnnotator module that generates high-quality benchmarks from limited seed data; and SpectrumBench, a multi-layered benchmark suite covering 14 spectroscopic tasks and over 10 spectrum types, featuring spectra curated from over 1.2 million distinct chemical substances. Thorough empirical studies on SpectrumBench with 18 cutting-edge multimodal LLMs reveal critical limitations of current approaches. We hope SpectrumLab will serve as a crucial foundation for future advancements in deep learning-driven spectroscopy.

cs.LG↗

arXiv2025

TA-VLA: Elucidating the Design Space of Torque-aware Vision-Language-Action Models

Many robotic manipulation tasks require sensing and responding to force signals such as torque to assess whether the task has been successfully completed and to enable closed-loop control. However, current Vision-Language-Action (VLA) models lack the ability to integrate such subtle physical feedback. In this work, we explore Torque-aware VLA models, aiming to bridge this gap by systematically studying the design space for incorporating torque signals into existing VLA architectures. We identify and evaluate several strategies, leading to three key findings. First, introducing torque adapters into the decoder consistently outperforms inserting them into the encoder.Third, inspired by joint prediction and planning paradigms in autonomous driving, we propose predicting torque as an auxiliary output, which further improves performance. This strategy encourages the model to build a physically grounded internal representation of interaction dynamics. Extensive quantitative and qualitative experiments across contact-rich manipulation benchmarks validate our findings.

cs.RO↗

arXiv2025

Miniaturized and robust tunable monochromatic magneto-optical platform for pulsed magnetic fields

Tunable monochromatic magneto-transmission is one of the most established magneto-optical techniques, particularly well suited for pulsed magnetic fields. It employs fixed-wavelength monochromatic light as the probe, while the magnetic field is swept to bring the sample into resonance with the photon energy. The key component of this setup is a tunable laser system, typically consisting of a Ti:sapphire laser coupled with an optical parametric oscillator. However, such laser systems are often bulky, expensive, and inherently unstable, which significantly limits their widespread application in magneto-optical laboratories. In this work, we develop a high-accuracy, cost-effective, and compact tunable monochromatic magneto-transmission system based on a combination of a laser-driven white light source and a mini monochromator, and demonstrate its feasibility and performance in a millisecond-range pulsed magnetic field condition. To verify the accuracy of this new and simplified setup, we performed Faraday rotation measurements on the geometrically frustrated spin system CdCr2O4, as well as magneto-transmission experiments on the Shastry-Sutherland lattice antiferromagnet SrCu2(BO3)2. These results show excellent agreement with previous reports, confirming the reliability and precision of the new setup.

cond-mat.str-el↗

arXiv2025

Dynamic Legged Ball Manipulation on Rugged Terrains with Hierarchical Reinforcement Learning

Advancing the dynamic loco-manipulation capabilities of quadruped robots in complex terrains is crucial for performing diverse tasks. Specifically, dynamic ball manipulation in rugged environments presents two key challenges. The first is coordinating distinct motion modalities to integrate terrain traversal and ball control seamlessly. The second is overcoming sparse rewards in end-to-end deep reinforcement learning, which impedes efficient policy convergence. To address these challenges, we propose a hierarchical reinforcement learning framework. A high-level policy, informed by proprioceptive data and ball position, adaptively switches between pre-trained low-level skills such as ball dribbling and rough terrain navigation. We further propose Dynamic Skill-Focused Policy Optimization to suppress gradients from inactive skills and enhance critical skill learning. Both simulation and real-world experiments validate that our methods outperform baseline approaches in dynamic ball manipulation across rugged terrains, highlighting its effectiveness in challenging environments. Videos are on our website: dribble-hrl.github.io.

cs.RO↗

arXiv2025

Steric Engineering of Exciton Fine Structure in 2D Perovskites

A comprehensive study of excitonic properties of 2D layered perovskites is provided, with an emphasis on understanding and controlling the exciton fine structure. First, an overview of the optical properties is presented, discussing the challenges in determining the bandgap and exciton binding energies. Through magneto-optical spectroscopic measurements (up to B = 140 T), scaling laws are established for exciton binding energy as a function of the band gap and the diamagnetic coefficient. Using an in-plane magnetic field, the exciton fine structure for various 2D perovskites is examined to measure the energy splitting between the excitonic levels. The exciton fine structure and exchange interaction are correlated with structural parameters, employing an effective mass model, to highlight the role of steric effect on the exchange interaction. These findings reveal that lattice distortions, introduced by organic spacers, significantly influence the exchange interaction, driving a tunable energy spacing between dark and bright excitons. This unique feature of 2D perovskites, not present in other semiconductors, offers a novel tuning mechanism for exciton control, making these materials highly promising for efficient light emitters and advanced quantum technologies.

cond-mat.mtrl-sci↗

arXiv2025

DynamicGSG: Dynamic 3D Gaussian Scene Graphs for Environment Adaptation

In real-world scenarios, environment changes caused by human or agent activities make it extremely challenging for robots to perform various long-term tasks. Recent works typically struggle to effectively understand and adapt to dynamic environments due to the inability to update their environment representations in memory according to environment changes and lack of fine-grained reconstruction of the environments. To address these challenges, we propose DynamicGSG, a dynamic, high-fidelity, open-vocabulary scene graph construction system leveraging Gaussian splatting. DynamicGSG builds hierarchical scene graphs using advanced vision language models to represent the spatial and semantic relationships between objects in the environments, utilizes a joint feature loss we designed to supervise Gaussian instance grouping while optimizing the Gaussian maps, and locally updates the Gaussian scene graphs according to real environment changes for long-term environment adaptation. Experiments and ablation studies demonstrate the performance and efficacy of our proposed method in terms of semantic segmentation, language-guided object retrieval, and reconstruction quality. Furthermore, we validate the dynamic updating capabilities of our system in real laboratory environments. The source code and supplementary experimental materials will be released at:~\href{https://github.com/GeLuzhou/Dynamic-GSG}{https://github.com/GeLuzhou/Dynamic-GSG}.

cs.RO↗

arXiv2024

Towards reproducible machine learning-based process monitoring and quality prediction research for additive manufacturing

Machine learning (ML)-based cyber-physical systems (CPSs) have been extensively developed to improve the print quality of additive manufacturing (AM). However, the reproducibility of these systems, as presented in published research, has not been thoroughly investigated due to a lack of formal evaluation methods. Reproducibility, a critical component of trustworthy artificial intelligence, is achieved when an independent team can replicate the findings or artifacts of a study using a different experimental setup and achieve comparable performance. In many publications, critical information necessary for reproduction is often missing, resulting in systems that fail to replicate the reported performance. This paper proposes a reproducibility investigation pipeline and a reproducibility checklist for ML-based process monitoring and quality prediction systems for AM. The pipeline guides researchers through the key steps required to reproduce a study, while the checklist systematically extracts reproducibility-relevant information from the publication. We validated the proposed approach through two case studies: reproducing a fused filament fabrication warping detection system and a laser powder bed fusion melt pool area prediction model. Both case studies confirmed that the pipeline and checklist successfully identified missing information, improved reproducibility, and enhanced the performance of reproduced systems. Based on the proposed checklist, a reproducibility survey was conducted to assess the current reproducibility status within this research domain. By addressing this research gap, the proposed methods aim to enhance trustworthiness and rigor in ML-based AM research, with potential applicability to other ML-based CPSs.

cs.CE↗

arXiv2024

Investigation on domain adaptation of additive manufacturing monitoring systems to enhance digital twin reusability

Powder bed fusion (PBF) is an emerging metal additive manufacturing (AM) technology that enables rapid fabrication of complex geometries. However, defects such as pores and balling may occur and lead to structural unconformities, thus compromising the mechanical performance of the part. This has become a critical challenge for quality assurance as the nature of some defects is stochastic during the process and invisible from the exterior. To address this issue, digital twin (DT) using machine learning (ML)-based modeling can be deployed for AM process monitoring and control. Melt pool is one of the most commonly observed physical phenomena for process monitoring, usually by high-speed cameras. Once labeled and preprocessed, the melt pool images are used to train ML-based models for DT applications such as process anomaly detection and print quality evaluation. Nonetheless, the reusability of DTs is restricted due to the wide variability of AM settings, including AM machines and monitoring instruments. The performance of the ML models trained using the dataset collected from one setting is usually compromised when applied to other settings. This paper proposes a knowledge transfer pipeline between different AM settings to enhance the reusability of AM DTs. The source and target datasets are collected from the National Institute of Standards and Technology and National Cheng Kung University with different cameras, materials, AM machines, and process parameters. The proposed pipeline consists of four steps: data preprocessing, data augmentation, domain alignment, and decision alignment. Compared with the model trained only using the source dataset, this pipeline increased the melt pool anomaly detection accuracy by 31% without any labeled training data from the target dataset.

cs.CE↗