arXiv subjects

Zihao Jiang

Publications and source records attributed to Zihao Jiang.

14 recordsLinked to original sources

arXiv2026

Empowering Polymeric Materials Discovery by Artificial Intelligence

Polymeric materials underpin modern technologies spanning energy storage, microelectronics, healthcare and sustainable manufacturing. Yet their rational design remains exceptionally challenging because material performance emerges from complex interactions among molecular composition, chain architecture, processing history and hierarchical structural evolution across multiple length and time scales. Consequently, polymer research has long relied on labor-intensive experimentation and fragmented modeling approaches, limiting both mechanistic understanding and innovation efficiency. Recent advances in data infrastructure, machine learning, large artificial intelligence (AI) models and laboratory automation are beginning to reshape this landscape. Rather than functioning as isolated tools, polymer databases, predictive models, AI agents and automated laboratories are increasingly converging into interconnected discovery ecosystems. As a result, the central challenge is shifting from improving predictive accuracy alone to enabling reliable decision-making, adaptive learning and seamless integration across computation, experimentation and scientific reasoning. We argue that polymer science is entering an era of autonomous discovery, in which data, simulation, reasoning and experimentation operate within self-improving feedback loops that continuously generate hypotheses, design materials, execute experiments and refine predictive models. By unifying molecular design, process optimization, experimental validation and industrial translation, such autonomous ecosystems establish a more predictive, reproducible and scalable paradigm for polymer innovation, fundamentally transforming how polymer research is conducted.

physics.chem-ph↗

arXiv2026

ProteinOPD: Towards Effective and Efficient Preference Alignment for Protein Design

Designing proteins with desired functions or properties represents a core goal in synthetic biology and drug discovery. Recent advances in protein language models (PLMs) have enabled the generation of highly designable protein sequences, while preference alignment provides a promising way to steer designs toward desired functions and properties. Nevertheless, they often trigger catastrophic forgetting of pretrained knowledge, degrading basic designability and failing to balance multiple competing objectives. To address these issues, we draw inspiration from On-Policy Distillation (OPD), an advanced post-training method renowned for mitigating catastrophic forgetting through its mode-seeking nature. In this work, we propose ProteinOPD, a multi-objective preference alignment framework that can effectively balance multiple preference objectives while maintaining the inherent designability of PLMs. ProteinOPD adapts a pretrained PLM into preference-specific teachers and distills their knowledge into a shared student via token-level OPD on the student's own trajectories. During this process, the student is aligned to a unique normalized geometric consensus of weighted teachers while ensuring bounded optimization under conflicts. This bridges the gap for OPD in multi-objective/teacher alignment. Extensive experiments show that ProteinOPD achieves substantial gains on target preference objectives without compromising the designability, with an 8x training speedup over RL-based alignment competitors.

cs.LG↗

arXiv2026

MM-LIMA: Less Is More for Alignment in Multi-Modal Datasets

Multimodal large language models are typically trained in two stages: first pre-training on image-text pairs, and then fine-tuning using supervised vision-language instruction data. Recent studies have shown that large language models can achieve satisfactory results even with a limited amount of high-quality instruction-following data. In this paper, we introduce MM-LIMA, which is fine-tuned on a small dataset comprising only 200 examples, amounting to approximately 6% of the instruction-following data used in the alignment dataset for MiniGPT-4. To achieve this, we first propose several metrics to access the quality of multimodal instruction data. Based on these metrics, we present an effective and trainable data selector to automatically identify and filter low-quality vision-language data. By employing this method, MM-LIMA outperforms the original MiniGPT-4 on various evaluations. Overall, our findings demonstrate that less but high-quality instruction tuning data is efficient in enabling multimodal large language models to generate better output. Our code is available at https://github.com/waltonfuture/InstructionGPT-4.

cs.LG↗

arXiv2026

TKG-Thinker: Towards Dynamic Reasoning over Temporal Knowledge Graphs via Agentic Reinforcement Learning

Temporal knowledge graph question answering (TKGQA) aims to answer time-sensitive questions by leveraging temporal knowledge bases. While Large Language Models (LLMs) demonstrate significant potential in TKGQA, current prompting strategies constrain their efficacy in two primary ways. First, they are prone to reasoning hallucinations under complex temporal constraints. Second, static prompting limits model autonomy and generalization, as it lack optimization through dynamic interaction with temporal knowledge graphs (TKGs) environments. To address these limitations, we propose \textbf{TKG-Thinker}, a novel agent equipped with autonomous planning and adaptive retrieval capabilities for reasoning over TKGs. Specifically, TKG-Thinker performs in-depth temporal reasoning through dynamic multi-turn interactions with TKGs via a dual-training strategy. We first apply Supervised Fine-Tuning (SFT) with chain of thought data to instill core planning capabilities, followed by a Reinforcement Learning (RL) stage that leverages multi-dimensional rewards to refine reasoning policies under intricate temporal constraints. Experimental results on benchmark datasets with three open-source LLMs show that TKG-Thinker achieves state-of-the-art performance and exhibits strong generalization across complex TKGQA settings.

cs.AI↗

arXiv2025

Open-FinLLMs: Open Multimodal Large Language Models for Financial Applications

Financial LLMs hold promise for advancing financial tasks and domain-specific applications. However, they are limited by scarce corpora, weak multimodal capabilities, and narrow evaluations, making them less suited for real-world application. To address this, we introduce \textit{Open-FinLLMs}, the first open-source multimodal financial LLMs designed to handle diverse tasks across text, tabular, time-series, and chart data, excelling in zero-shot, few-shot, and fine-tuning settings. The suite includes FinLLaMA, pre-trained on a comprehensive 52-billion-token corpus; FinLLaMA-Instruct, fine-tuned with 573K financial instructions; and FinLLaVA, enhanced with 1.43M multimodal tuning pairs for strong cross-modal reasoning. We comprehensively evaluate Open-FinLLMs across 14 financial tasks, 30 datasets, and 4 multimodal tasks in zero-shot, few-shot, and supervised fine-tuning settings, introducing two new multimodal evaluation datasets. Our results show that Open-FinLLMs outperforms afvanced financial and general LLMs such as GPT-4, across financial NLP, decision-making, and multi-modal tasks, highlighting their potential to tackle real-world challenges. To foster innovation and collaboration across academia and industry, we release all codes (https://anonymous.4open.science/r/PIXIU2-0D70/B1D7/LICENSE) and models under OSI-approved licenses.

cs.CL↗

arXiv2025

Retrieval-augmented Large Language Models for Financial Time Series Forecasting

Accurately forecasting stock price movements is critical for informed financial decision-making, supporting applications ranging from algorithmic trading to risk management. However, this task remains challenging due to the difficulty of retrieving subtle yet high-impact patterns from noisy financial time-series data, where conventional retrieval methods, whether based on generic language models or simplistic numeric similarity, often fail to capture the intricate temporal dependencies and context-specific signals essential for precise market prediction. To bridge this gap, we introduce FinSrag, the first retrieval-augmented generation (RAG) framework with a novel domain-specific retriever FinSeer for financial time-series forecasting. FinSeer leverages a candidate selection mechanism refined by LLM feedback and a similarity-driven training objective to align queries with historically influential sequences while filtering out financial noise. Such training enables FinSeer to identify the most relevant time-series data segments for downstream forecasting tasks, unlike embedding or distance-based retrieval methods used in existing RAG frameworks. The retrieved patterns are then fed into StockLLM, a 1B-parameter LLM fine-tuned for stock movement prediction, which serves as the generative backbone. Beyond the retrieval method, we enrich the retrieval corpus by curating new datasets that integrate a broader set of financial indicators, capturing previously overlooked market dynamics. Experiments demonstrate that FinSeer outperforms existing textual retrievers and traditional distance-based retrieval approaches in enhancing the prediction accuracy of StockLLM, underscoring the importance of domain-specific retrieval frameworks in handling the complexity of financial time-series data.

cs.CL↗

arXiv2025

Towards Explainable Temporal Reasoning in Large Language Models: A Structure-Aware Generative Framework

While large language models (LLMs) show great potential in temporal reasoning, most existing work focuses heavily on enhancing performance, often neglecting the explainable reasoning processes underlying the results. To address this gap, we introduce a comprehensive benchmark covering a wide range of temporal granularities, designed to systematically evaluate LLMs' capabilities in explainable temporal reasoning. Furthermore, our findings reveal that LLMs struggle to deliver convincing explanations when relying solely on textual information. To address challenge, we propose GETER, a novel structure-aware generative framework that integrates Graph structures with text for Explainable TEmporal Reasoning. Specifically, we first leverage temporal knowledge graphs to develop a temporal encoder that captures structural information for the query. Subsequently, we introduce a structure-text prefix adapter to map graph structure features into the text embedding space. Finally, LLMs generate explanation text by seamlessly integrating the soft graph token with instruction-tuning prompt tokens. Experimental results indicate that GETER achieves state-of-the-art performance while also demonstrating its effectiveness as well as strong generalization capabilities. Our dataset and code are available at https://github.com/carryTatum/GETER.

cs.CL↗

arXiv2025

Can Atomic Step Decomposition Enhance the Self-structured Reasoning of Multimodal Large Models?

In this paper, we address the challenging task of multimodal mathematical reasoning by incorporating the ability of "slow thinking" into multimodal large language models (MLLMs). Our core idea is that different levels of reasoning abilities can be combined dynamically to tackle questions with different complexity. To this end, we propose a paradigm of Self-structured Chain of Thought (SCoT), which is composed of minimal semantic atomic steps. Different from existing methods that rely on structured templates or free-form paradigms, our method can not only generate cognitive CoT structures for various complex tasks but also mitigates the phenomenon of overthinking. To introduce structured reasoning capabilities into visual understanding models, we further design a novel AtomThink framework with four key modules, including (i) a data engine to generate high-quality multimodal reasoning paths; (ii) a supervised fine-tuning process with serialized inference data; (iii) a policy-guided multi-turn inference method; and (iv) an atomic capability metric to evaluate the single step utilization rate. We conduct extensive experiments to show that the proposed AtomThink significantly improves the performance of baseline MLLMs, achieving more than 10\% average accuracy gains on MathVista and MathVerse. Compared to state-of-the-art structured CoT approaches, our method not only achieves higher accuracy but also improves data utilization by 5 times and boosts inference efficiency by 85.3\%. Our code is now public available in https://github.com/Quinn777/AtomThink.

cs.CV↗

arXiv2024

Resource-Efficient and Self-Adaptive Quantum Search in a Quantum-Classical Hybrid System

Over the past decade, the rapid advancement of deep learning and big data applications has been driven by vast datasets and high-performance computing systems. However, as we approach the physical limits of semiconductor fabrication in the post-Moore's Law era, questions arise about the future of these applications. In parallel, quantum computing has made significant progress with the potential to break limits. Major companies like IBM, Google, and Microsoft provide access to noisy intermediate-scale quantum (NISQ) computers. Despite the theoretical promise of Shor's and Grover's algorithms, practical implementation on current quantum devices faces challenges, such as demanding additional resources and a high number of controlled operations. To tackle these challenges and optimize the utilization of limited onboard qubits, we introduce ReSaQuS, a resource-efficient index-value searching system within a quantum-classical hybrid framework. Building on Grover's algorithm, ReSaQuS employs an automatically managed iterative search approach. This method analyzes problem size, filters fewer probable data points, and progressively reduces the dataset with decreasing qubit requirements. Implemented using Qiskit and evaluated through extensive experiments, ReSaQuS has demonstrated a substantial reduction, up to 86.36\% in cumulative qubit consumption and 72.72\% in active periods, reinforcing its potential in optimizing quantum computing application deployment.

cs.DC↗

arXiv2024

Deja vu: Contrastive Historical Modeling with Prefix-tuning for Temporal Knowledge Graph Reasoning

Temporal Knowledge Graph Reasoning (TKGR) is the task of inferring missing facts for incomplete TKGs in complex scenarios (e.g., transductive and inductive settings), which has been gaining increasing attention. Recently, to mitigate dependence on structured connections in TKGs, text-based methods have been developed to utilize rich linguistic information from entity descriptions. However, suffering from the enormous parameters and inflexibility of pre-trained language models, existing text-based methods struggle to balance the textual knowledge and temporal information with computationally expensive purpose-built training strategies. To tap the potential of text-based models for TKGR in various complex scenarios, we propose ChapTER, a Contrastive historical modeling framework with prefix-tuning for TEmporal Reasoning. ChapTER feeds history-contextualized text into the pseudo-Siamese encoders to strike a textual-temporal balance via contrastive estimation between queries and candidates. By introducing virtual time prefix tokens, it applies a prefix-based tuning method to facilitate the frozen PLM capable for TKGR tasks under different settings. We evaluate ChapTER on four transductive and three few-shot inductive TKGR benchmarks, and experimental results demonstrate that ChapTER achieves superior performance compared to competitive baselines with only 0.17% tuned parameters. We conduct thorough analysis to verify the effectiveness, flexibility and efficiency of ChapTER.

cs.AI↗

arXiv2023

FILM: How can Few-Shot Image Classification Benefit from Pre-Trained Language Models?

Few-shot learning aims to train models that can be generalized to novel classes with only a few samples. Recently, a line of works are proposed to enhance few-shot learning with accessible semantic information from class names. However, these works focus on improving existing modules such as visual prototypes and feature extractors of the standard few-shot learning framework. This limits the full potential use of semantic information. In this paper, we propose a novel few-shot learning framework that uses pre-trained language models based on contrastive learning. To address the challenge of alignment between visual features and textual embeddings obtained from text-based pre-trained language model, we carefully design the textual branch of our framework and introduce a metric module to generalize the cosine similarity. For better transferability, we let the metric module adapt to different few-shot tasks and adopt MAML to train the model via bi-level optimization. Moreover, we conduct extensive experiments on multiple benchmarks to demonstrate the effectiveness of our method.

cs.LG↗

arXiv2023

Towards the Generalization of Contrastive Self-Supervised Learning

Recently, self-supervised learning has attracted great attention, since it only requires unlabeled data for model training. Contrastive learning is one popular method for self-supervised learning and has achieved promising empirical performance. However, the theoretical understanding of its generalization ability is still limited. To this end, we define a kind of $(σ,δ)$-measure to mathematically quantify the data augmentation, and then provide an upper bound of the downstream classification error rate based on the measure. It reveals that the generalization ability of contrastive self-supervised learning is related to three key factors: alignment of positive samples, divergence of class centers, and concentration of augmented data. The first two factors are properties of learned representations, while the third one is determined by pre-defined data augmentation. We further investigate two canonical contrastive losses, InfoNCE and cross-correlation, to show how they provably achieve the first two factors. Moreover, we conduct experiments to study the third factor, and observe a strong correlation between downstream performance and the concentration of augmented data.

cs.LG↗

arXiv2017

The Behavior of Selected Diffuse Interstellar Bands with Molecular Fraction in Diffuse Atomic and Molecular Clouds

We study the behavior of eight diffuse interstellar bands (DIBs) in different interstellar environments, as characterized by the fraction of hydrogen in molecular form [$f$(H$_2$)], with comparisons to the corresponding behavior of various known atomic and molecular species. The equivalent widths of the five "normal" DIBs ($λλ$5780.5, 5797.1, 6196.0, 6283.8, and 6613.6), normalized to $E(B-V)$, show a "Lambda-shaped" behavior: they increase at low $f$(H$_2$), peak at $f$(H$_2$) ~ 0.3, and then decrease. The similarly normalized column densities of Ca, Ca$^+$, Ti$^+$, and CH$^+$ also decline for $f$(H$_2$) > 0.3. In contrast, the normalized column densities of Na, K, CH, CN, and CO increase monotonically with $f$(H$_2$), and the trends exhibited by the three C$_2$ DIBs ($λλ$4726.8, 4963.9, and 4984.8) lie between those two general behaviors. These trends with $f$(H$_2$) are accompanied by cosmic scatter, the dispersion at any given $f$(H$_2$) being significantly larger than the individual errors of measurement. The Lambda-shaped trends suggest the balance between creation and destruction of the DIB carriers differs dramatically between diffuse atomic and diffuse molecular clouds; additional processes besides ionization and shielding are needed to explain those observed trends. Except for several special cases, the highest $W$(5780)/$W$(5797) ratios, characterizing the so-called "sigma-zeta effect", occur only at $f$(H$_2$) < 0.2. We propose a sequence of DIBs based on trends in their pair-wise strength ratios with increasing $f$(H$_2$). In order of increasing environmental density, we find the $λ$6283.8 and $λ$5780.5 DIBs, the $λ$6196.0 DIB, the $λ$6613.6 DIB, the $λ$5797.1 DIB, and the C$_2$ DIBs.

astro-ph.GA↗

arXiv2013

Anomalous Diffuse Interstellar Bands in the Spectrum of Herschel 36. I. Observations of Rotationally Excited CH and CH+ Absorption and Strong, Extended Redward Wings on Several DIBs

Anomalously broad diffuse interstellar bands (DIBs) at 5780.5, 5797.1, 6196.0, and 6613.6 A are found in absorption along the line of sight to Herschel 36, the star illuminating the bright Hourglass region of the H II region Messier 8. Interstellar absorption from excited CH+ in the J=1 level and from excited CH in the J=3/2 level is also seen. To our knowledge, neither those excited molecular lines nor such strongly extended DIBs have previously been seen in absorption from interstellar gas. These unusual features appear to arise in a small region near Herschel 36 which contains most of the neutral interstellar material in the sight line. The CH+ and CH in that region are radiatively excited by strong far-IR radiation from the adjacent infrared source Her 36 SE. Similarly, the broadening of the DIBs toward Herschel 36 may be due to radiative pumping of closely spaced high-J rotational levels of relatively small, polar carrier molecules. If this picture of excited rotational states for the DIB carriers is correct and applicable to most DIBs, the 2.7 degree cosmic microwave background may set the minimum widths (about 0.35 A) of known DIBs, with molecular processes and/or local radiation fields producing the larger widths found for the broader DIBs. Despite the intense local UV radiation field within the cluster NGC 6530, no previously undetected DIBs stronger than 10 mA in equivalent width are found in the optical spectrum of Herschel 36, suggesting that neither dissociation nor ionization of the carriers of the known DIBs by this intense field creates new carriers with easily detectable DIB-like features. Possibly related profile anomalies for several other DIBs are noted.

astro-ph.GA↗