arXiv subjects

Hanyu Gao

Publications and source records attributed to Hanyu Gao.

10 recordsLinked to original sources

arXiv2026

CanniUplift: A Holistic Framework for Mitigating Seller and Incentive Cannibalization in E-commerce Uplift Modeling

Personalized incentive allocation is vital for e-commerce, where uplift modeling is the standard for estimating Individual Treatment Effects (ITE). However, traditional models often fail in complex multi-seller environments with violations of the Stable Unit Treatment Value Assumption (SUTVA). We identify two critical challenges: Seller-level Cannibalization, where incentives shift expenditure between shops without growing the platform, and Incentive-level Cannibalization, where organic conversions or alternative rewards introduce significant noise into incrementality estimation. In this paper, we propose CanniUplift, a unified framework to mitigate these dual-source cannibalization effects. Specifically, we design Platform-level Global Alignment (PGA) to capture cross-shop substitution through global GMV consistency constraints. To tackle incentive-driven noise, we introduce Redemption-based Decomposition Denoising (RDD), which uses redemption behavior to decompose treated outcomes and reduce attribution noise within an entire-space framework. Furthermore, a Treat-Attention mechanism is designed to model intricate interactions between users' historical behaviors and current treatment options. Extensive experiments on both synthetic and large-scale industrial datasets demonstrate that CanniUplift significantly outperforms state-of-the-art baselines. Ablation studies confirm that the integration of PGA and RDD consistently improves wAUUC and wQINI. Successfully deployed online, our framework achieved a 4.08% relative increase in platform-wide incremental GMV (Delta GMV) over the production baseline and improved ROI in online A/B tests, proving effective in driving global platform growth.

cs.LG↗

arXiv2026

Towards Generalizable and Evidential Nuclear Magnetic Resonance-Based Molecular Structure Elucidation via Large Language Model Agent

Nuclear Magnetic Resonance (NMR) spectroscopy is the gold standard for molecular structure elucidation, yet interpreting complex spectra for unknown molecules remains a bottleneck reliant on human expertise. While artificial intelligence has advanced this field, current methods face a critical trade-off: database retrieval cannot identify novel scaffolds, while de novo molecular structure elucidation models operate as black boxes, lacking the atom-level interpretability required for rigorous scientific validation. Here, we present NMRAgent, an evidential reasoning agent powered by large language models (LLMs) that bridges this gap by integrating specialized spectral analysis tools with chemical knowledge graphs. Unlike previous approaches, NMRAgent mimics the deductive reasoning of human experts: it takes experimental NMR spectra and molecular formula as input, plans the elucidation process, proposes candidate structures, verifies peak-atom consistency, and refines misaligned substructure through formula-aware fragment optimization. Enabled by its evidential reasoning, NMRAgent outperforms state-of-the-art methods, improving top-1 accuracy by 46.5% and Tanimoto similarity by 0.502 on a scaffold-split benchmark with novel scaffolds in the test set. Besides, we demonstrate the agent's practical utility by elucidating the structures of two previously unknown natural products isolated from Hydrangea davidii and Vitex trifolia, and by correcting structural misassignments in established literature. By combining high-accuracy prediction with transparent and evidence-based reasoning, NMRAgent establishes a new paradigm for interpretable AI in analytical chemistry.

cs.LG↗

arXiv2026

A large-scale foundation model enables simulation-to-real adaptation for nuclear magnetic resonance-based molecular structure analysis

Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool for molecular structure analysis, and spectral artificial intelligence offers great potential for its rapid and automated interpretation. However, the scarcity of experimental NMR datasets has constrained deep learning in this domain to narrow, task-specific applications that lack broad generalization. Here, we introduce UltraNMR, a large-scale foundation model for NMR that leverages the intrinsic properties of NMR spectra to learn generalizable spectral representations. We collected 158 million paired simulated $^{1}$H and $^{13}$C NMR spectra to train UltraNMR, employing multiple domain-specific pre-training objectives. UltraNMR captures both intra-spectral and inter-spectral dependencies, enabling seamless simulation-to-real adaptation. We demonstrate that adapting UltraNMR to a range of molecular structure analysis tasks on experimental NMR spectra consistently yields state-of-the-art performance and clearly outperforms UltraNMR variants trained directly on downstream data without simulation pre-training. We also construct a large-scale NMR spectral vector library by encoding simulated NMR spectra using UltraNMR, covering 94 million unique molecules and enabling effective structure-aware retrieval. In real-world applications, UltraNMR facilitates the structural elucidation of two previously unknown natural products from Chinese herbal medicines recorded in the Chinese Pharmacopoeia. These results suggest that large-scale simulation pre-training can effectively bridge the simulation-to-real gap, enabling robust and generalizable molecular structure analysis of real-world NMR spectra.

physics.chem-ph↗

arXiv2026

XDecomposer: Learning Prior-Free Set Decomposition for Multiphase X-ray Diffraction

Multiphase powder X-ray diffraction (PXRD) analysis remains a fundamental bottleneck in structure identification, as real-world synthesis often produces complex mixtures whose constituent phases (components) cannot be reliably disentangled. While recent advances in representation-based crystal retrieval and generation suggest the possibility of inferring structures directly from PXRD, existing approaches largely assume single-phase inputs and break down in multiphase settings. Here, we present XDecomposer, a prior-free framework for joint decomposition and identification of multiphase XRD patterns without requiring candidate phase lists, structural templates, or prior knowledge of phase number. We formulate multiphase diffraction analysis as a set prediction problem, where the model infers an unordered set of phase-resolved components, their mixture proportions, and corresponding structural representations within a unified architecture. A phase-query-driven decomposition mechanism, together with diffraction-consistent physical reconstruction, enables accurate source separation while preserving crystallographic fidelity. Extensive experiments on both simulated and experimental datasets show that XDecomposer substantially improves reconstruction accuracy and phase identification across diverse chemical systems, while maintaining strong generalization to unseen mixtures. These results provide a practical route toward data-driven, source-resolved multiphase XRD analysis and reduce long-standing dependence on prior-guided iteratively phase matching. The code is openly available at https://github.com/Licht0812/XDecomposer

cs.AI↗

arXiv2026

A Multi-Agent System Enables Versatile Information Extraction from the Chemical Literature

To fully expedite AI-powered chemical research, high-quality chemical databases are the foundation. Automatic extraction of chemical information from the literature is essential for constructing reaction databases, but it is currently limited by the multimodality and style variability of chemical information. In this work, we developed a multimodal large language model (MLLM)-based multi-agent system for robust and automated chemical information extraction. It utilizes the MLLM's strong reasoning capability to understand the structure of diverse chemical graphics and decompose the extraction task into sub-tasks. It then coordinates a set of specialized agents, each combining the capabilities of the MLLM with the precise, domain-specific strengths of dedicated tools and web services, to solve the subtasks accurately and integrate the results into a unified output. Our system achieved an F1 score of 76.27% on a benchmark dataset of sophisticated multimodal chemical reaction graphics from the literature, surpassing the previous state-of-the-art model (F1 score of 39.13%) by a significant margin. Additionally, it demonstrated versatile applicability in a range of other information extraction tasks, including molecular image recognition, reaction image parsing, named entity recognition and text-based reaction extraction. This work is a critical step toward automated chemical information extraction into structured datasets, which will be a strong promoter of AI-driven chemical research.

cs.AI↗

arXiv2025

Towards Large-scale Chemical Reaction Image Parsing via a Multimodal Large Language Model

Artificial intelligence (AI) has demonstrated significant promise in advancing organic chemistry research; however, its effectiveness depends on the availability of high-quality chemical reaction data. Currently, most published chemical reactions are not available in machine-readable form, limiting the broader application of AI in this field. The extraction of published chemical reactions into structured databases still relies heavily on manual curation, and robust automatic parsing of chemical reaction images into machine-readable data remains a significant challenge. To address this, we introduce the Reaction Image Multimodal large language model (RxnIM), the first multimodal large language model specifically designed to parse chemical reaction images into machine-readable reaction data. RxnIM not only extracts key chemical components from reaction images but also interprets the textual content that describes reaction conditions. Together with specially designed large-scale dataset generation method to support model training, our approach achieves excellent performance, with an average F1 score of 88% on various benchmarks, surpassing literature methods by 5%. This represents a crucial step toward the automatic construction of large databases of machine-readable reaction data parsed from images in the chemistry literature, providing essential data resources for AI research in chemistry. The source code, model checkpoints, and datasets developed in this work are released under permissive licenses. An instance of the RxnIM web application can be accessed at https://huggingface.co/spaces/CYF200127/RxnIM.

cs.CV↗

arXiv2024

MG-3D: Multi-Grained Knowledge-Enhanced 3D Medical Vision-Language Pre-training

3D medical image analysis is pivotal in numerous clinical applications. However, the scarcity of labeled data and limited generalization capabilities hinder the advancement of AI-empowered models. Radiology reports are easily accessible and can serve as weakly-supervised signals. However, large-scale vision-language pre-training (VLP) remains underexplored in 3D medical image analysis. Specifically, the insufficient investigation into multi-grained radiology semantics and their correlations across patients leads to underutilization of large-scale volume-report data. Considering intra-patient cross-modal semantic consistency and inter-patient semantic correlations, we propose a multi-task VLP method, MG-3D, pre-trained on large-scale data (47.1K), addressing the challenges by the following two aspects: 1) Establishing the correspondence between volume semantics and multi-grained medical knowledge of each patient with cross-modal global alignment and complementary modality-guided local reconstruction, ensuring intra-patient features of different modalities cohesively represent the same semantic content; 2) Correlating inter-patient visual semantics based on fine-grained report correlations across patients, and keeping sensitivity to global individual differences via contrastive learning, enhancing the discriminative feature representation. Furthermore, we delve into the scaling law to explore potential performance improvements. Comprehensive evaluations across nine uni- and cross-modal clinical tasks are carried out to assess model efficacy. Extensive experiments on both internal and external datasets demonstrate the superior transferability, scalability, and generalization of MG-3D, showcasing its potential in advancing feature representation for 3D medical image analysis. Code will be available: https://github.com/Xuefeng-Ni/MG-3D.

cs.CV↗

arXiv2024

MolNexTR: A Generalized Deep Learning Model for Molecular Image Recognition

In the field of chemical structure recognition, the task of converting molecular images into machine-readable data formats such as SMILES string stands as a significant challenge, primarily due to the varied drawing styles and conventions prevalent in chemical literature. To bridge this gap, we proposed MolNexTR, a novel image-to-graph deep learning model that collaborates to fuse the strengths of ConvNext, a powerful Convolutional Neural Network variant, and Vision-TRansformer. This integration facilitates a more detailed extraction of both local and global features from molecular images. MolNexTR can predict atoms and bonds simultaneously and understand their layout rules. It also excels at flexibly integrating symbolic chemistry principles to discern chirality and decipher abbreviated structures. We further incorporate a series of advanced algorithms, including an improved data augmentation module, an image contamination module, and a post-processing module for getting the final SMILES output. These modules cooperate to enhance the model's robustness to diverse styles of molecular images found in real literature. In our test sets, MolNexTR has demonstrated superior performance, achieving an accuracy rate of 81-97%, marking a significant advancement in the domain of molecular structure recognition.

cs.CV↗

arXiv2024

SMiCRM: A Benchmark Dataset of Mechanistic Molecular Images

Optical chemical structure recognition (OCSR) systems aim to extract the molecular structure information, usually in the form of molecular graph or SMILES, from images of chemical molecules. While many tools have been developed for this purpose, challenges still exist due to different types of noises that might exist in the images. Specifically, we focus on the 'arrow-pushing' diagrams, a typical type of chemical images to demonstrate electron flow in mechanistic steps. We present Structural molecular identifier of Molecular images in Chemical Reaction Mechanisms (SMiCRM), a dataset designed to benchmark machine recognition capabilities of chemical molecules with arrow-pushing annotations. Comprising 453 images, it spans a broad array of organic chemical reactions, each illustrated with molecular structures and mechanistic arrows. SMiCRM offers a rich collection of annotated molecule images for enhancing the benchmarking process for OCSR methods. This dataset includes a machine-readable molecular identity for each image as well as mechanistic arrows showing electron flow during chemical reactions. It presents a more authentic and challenging task for testing molecular recognition technologies, and achieving this task can greatly enrich the mechanisitic information in computer-extracted chemical reaction data.

cs.CV↗

arXiv2023

RetroOOD: Understanding Out-of-Distribution Generalization in Retrosynthesis Prediction

Machine learning-assisted retrosynthesis prediction models have been gaining widespread adoption, though their performances oftentimes degrade significantly when deployed in real-world applications embracing out-of-distribution (OOD) molecules or reactions. Despite steady progress on standard benchmarks, our understanding of existing retrosynthesis prediction models under the premise of distribution shifts remains stagnant. To this end, we first formally sort out two types of distribution shifts in retrosynthesis prediction and construct two groups of benchmark datasets. Next, through comprehensive experiments, we systematically compare state-of-the-art retrosynthesis prediction models on the two groups of benchmarks, revealing the limitations of previous in-distribution evaluation and re-examining the advantages of each model. More remarkably, we are motivated by the above empirical insights to propose two model-agnostic techniques that can improve the OOD generalization of arbitrary off-the-shelf retrosynthesis prediction algorithms. Our preliminary experiments show their high potential with an average performance improvement of 4.6%, and the established benchmarks serve as a foothold for further retrosynthesis prediction research towards OOD generalization.

cs.LG↗