Jiang Guo

Yujie Qian, Jiang Guo, Zhengkai Tu et al.

Molecular structure recognition is the task of translating a molecular image into its graph structure. Significant variation in drawing styles and conventions exhibited in chemical literature poses a significant challenge for automating this task. In this paper, we propose MolScribe, a novel image-to-graph generation model that explicitly predicts atoms and bonds, along with their geometric layouts, to construct the molecular structure. Our model flexibly incorporates symbolic chemistry constraints to recognize chirality and expand abbreviated structures. We further develop data augmentation strategies to enhance the model robustness against domain shifts. In experiments on both synthetic and realistic molecular images, MolScribe significantly outperforms previous models, achieving 76-93% accuracy on public benchmarks. Chemists can also easily verify MolScribe's prediction, informed by its confidence estimation and atom-level alignment with the input image. MolScribe is publicly available through Python and web interfaces: https://github.com/thomas0809/MolScribe.

Dezhao Zhu, Jiang Guo, Gang Yu et al.

Designing thermal radiation metamaterials is challenging especially for problems with high degrees of freedom and complex objective. In this letter, we have developed a hybrid materials informatics approach which combines the adversarial autoencoder and Bayesian optimization to design narrowband thermal emitters at different target wavelengths. With only several hundreds of training data sets, new structures with optimal properties can be quickly figured out in a compressed 2-dimensional latent space. This enables the optimal design by calculating far less than 0.001\% of the total candidate structures, which greatly decreases the design period and cost. The proposed design framework can be easily extended to other thermal radiation metamaterials design with higher dimensional features.

Hideo Kobayashi, Wuwei Lan, Peng Shi et al.

While significant progress has been made on the text-to-SQL task, recent solutions repeatedly encode the same database schema for every question, resulting in unnecessary high inference cost and often overlooking crucial database knowledge. To address these issues, we propose You Only Read Once (YORO), a novel paradigm that directly internalizes database knowledge into the parametric knowledge of a text-to-SQL model during training and eliminates the need for schema encoding during inference. YORO significantly reduces the input token length by 66%-98%. Despite its shorter inputs, our empirical results demonstrate YORO's competitive performances with traditional systems on three benchmarks as well as its significant outperformance on large databases. Furthermore, YORO excels in handling questions with challenging value retrievals such as abbreviation.

Kangqi Ni, Wenyue Hua, Xiaoxiang Shi et al.

Multi-agent applications often execute complex tasks as multi-stage workflows, where each stage is an LLM call whose output becomes part of context for subsequent steps. Existing LLM serving systems largely assume homogeneous clusters with identical model replicas. This design overlooks the potential of heterogeneous deployments, where models of different sizes and capabilities enable finer trade-offs between latency and performance. However, heterogeneity introduces new challenges in scheduling across models with diverse throughput and performance. We present Chimera, a predictive scheduling system for multi-agent workflow serving on heterogeneous LLM clusters that jointly improves end-to-end latency and task performance. Chimera applies semantic routing to estimate per-model confidence scores for each request, predicts the total remaining output length of the workflow, and estimates per-model congestion using in-flight predicted token volumes for load balancing. We evaluate Chimera on representative agentic workflows for code generation and math reasoning using multiple heterogeneous LLM configurations. Across comparable settings, Chimera traces the best latency-performance frontier, reducing end-to-end latency by 1.2--2.4$\times$ and improving task performance by 8.0-9.5 percentage points on average over competitive baselines including vLLM.

Wei Zou, Mingwen Dong, Miguel Romero Calvo et al.

Memory makes LLM-based web agents personalized, powerful, yet exploitable. By storing past interactions to personalize future tasks, agents inadvertently create a persistent attack surface that spans websites and sessions. While existing security research on memory assumes attackers can directly inject into memory storage or exploit shared memory across users, we present a more realistic threat model: contamination through environmental observation alone. We introduce Environment-injected Trajectory-based Agent Memory Poisoning (eTAMP), the first attack to achieve cross-session, cross-site compromise without requiring direct memory access. A single contaminated observation (e.g., viewing a manipulated product page) silently poisons an agent's memory and activates during future tasks on different websites, bypassing permission-based defenses. Our experiments on (Visual)WebArena reveal two key findings. First, eTAMP achieves substantial attack success rates: up to 32.5% on GPT-5-mini, 23.4% on GPT-5.2, and 19.5% on GPT-OSS-120B. Second, we discover Frustration Exploitation: agents under environmental stress become dramatically more susceptible, with ASR increasing up to 8 times when agents struggle with dropped clicks or garbled text. Notably, more capable models are not more secure. GPT-5.2 shows substantial vulnerability despite superior task performance. With the rise of AI browsers like OpenClaw, ChatGPT Atlas, and Perplexity Comet, our findings underscore the urgent need for defenses against environment-injected memory poisoning.

Wuwei Lan, Zhiguo Wang, Anuj Chauhan et al.

A practical text-to-SQL system should generalize well on a wide variety of natural language questions, unseen database schemas, and novel SQL query structures. To comprehensively evaluate text-to-SQL systems, we introduce a UNIfied benchmark for Text-to-SQL Evaluation (UNITE). It is composed of publicly available text-to-SQL datasets, containing natural language questions from more than 12 domains, SQL queries from more than 3.9K patterns, and 29K databases. Compared to the widely used Spider benchmark, we introduce $\sim$120K additional examples and a threefold increase in SQL patterns, such as comparative and boolean questions. We conduct a systematic study of six state-of-the-art (SOTA) text-to-SQL parsers on our new benchmark and show that: 1) Codex performs surprisingly well on out-of-domain datasets; 2) specially designed decoding methods (e.g. constrained beam search) can improve performance for both in-domain and out-of-domain settings; 3) explicitly modeling the relationship between questions and schemas further improves the Seq2Seq models. More importantly, our benchmark presents key challenges towards compositional generalization and robustness issues -- which these SOTA models cannot address well. Our code and data processing script are available at https://github.com/awslabs/unified-text2sql-benchmark

Yujie Qian, Jiang Guo, Zhengkai Tu et al.

Reaction diagram parsing is the task of extracting reaction schemes from a diagram in the chemistry literature. The reaction diagrams can be arbitrarily complex, thus robustly parsing them into structured data is an open challenge. In this paper, we present RxnScribe, a machine learning model for parsing reaction diagrams of varying styles. We formulate this structured prediction task with a sequence generation approach, which condenses the traditional pipeline into an end-to-end model. We train RxnScribe on a dataset of 1,378 diagrams and evaluate it with cross validation, achieving an 80.0% soft match F1 score, with significant improvements over previous models. Our code and data are publicly available at https://github.com/thomas0809/RxnScribe.

Sicheng Zhao, Yang Xiao, Jiang Guo et al.

Sentiment analysis of user-generated reviews or comments on products and services in social networks can help enterprises to analyze the feedback from customers and take corresponding actions for improvement. To mitigate large-scale annotations on the target domain, domain adaptation (DA) provides an alternate solution by learning a transferable model from other labeled source domains. Existing multi-source domain adaptation (MDA) methods either fail to extract some discriminative features in the target domain that are related to sentiment, neglect the correlations of different sources and the distribution difference among different sub-domains even in the same source, or cannot reflect the varying optimal weighting during different training stages. In this paper, we propose a novel instance-level MDA framework, named curriculum cycle-consistent generative adversarial network (C-CycleGAN), to address the above issues. Specifically, C-CycleGAN consists of three components: (1) pre-trained text encoder which encodes textual input from different domains into a continuous representation space, (2) intermediate domain generator with curriculum instance-level adaptation which bridges the gap across source and target domains, and (3) task classifier trained on the intermediate domain for final sentiment classification. C-CycleGAN transfers source samples at instance-level to an intermediate domain that is closer to the target domain with sentiment semantics preserved and without losing discriminative features. Further, our dynamic instance-level weighting mechanisms can assign the optimal weights to different source samples in each training stage. We conduct extensive experiments on three benchmark datasets and achieve substantial gains over state-of-the-art DA approaches. Our source code is released at: https://github.com/WArushrush/Curriculum-CycleGAN.

Wenyue Hua, Jiang Guo, Mingwen Dong et al. · mit

Current approaches of knowledge editing struggle to effectively propagate updates to interconnected facts. In this work, we delve into the barriers that hinder the appropriate propagation of updated knowledge within these models for accurate reasoning. To support our analysis, we introduce a novel reasoning-based benchmark -- ReCoE (Reasoning-based Counterfactual Editing dataset) -- which covers six common reasoning schemes in real world. We conduct a thorough analysis of existing knowledge editing techniques, including input augmentation, finetuning, and locate-and-edit. We found that all model editing methods show notably low performance on this dataset, especially in certain reasoning schemes. Our analysis over the chain-of-thought generation of edited models further uncover key reasons behind the inadequacy of existing knowledge editing methods from a reasoning standpoint, involving aspects on fact-wise editing, fact recall ability, and coherence in generation. We will make our benchmark publicly available.

Jiaqing Yuan, Lin Pan, Chung-Wei Hang et al. · amazon-science

Large language models (LLMs) have shown remarkable performance on a variety of NLP tasks, and are being rapidly adopted in a wide range of use cases. It is therefore of vital importance to holistically evaluate the factuality of their generated outputs, as hallucinations remain a challenging issue. In this work, we focus on assessing LLMs' ability to recall factual knowledge learned from pretraining, and the factors that affect this ability. To that end, we construct FACT-BENCH, a representative benchmark covering 20 domains, 134 property types, 3 answer types, and different knowledge popularity levels. We benchmark 31 models from 10 model families and provide a holistic assessment of their strengths and weaknesses. We observe that instruction-tuning hurts knowledge recall, as pretraining-only models consistently outperform their instruction-tuned counterparts, and positive effects of model scaling, as larger models outperform smaller ones for all model families. However, the best performance from GPT-4 still represents a large gap with the upper-bound. We additionally study the role of in-context exemplars using counterfactual demonstrations, which lead to significant degradation of factual knowledge recall for large models. By further decoupling model known and unknown knowledge, we find the degradation is attributed to exemplars that contradict a model's known knowledge, as well as the number of such exemplars. Lastly, we fine-tune LLaMA-7B in different settings of known and unknown knowledge. In particular, fine-tuning on a model's known knowledge is beneficial, and consistently outperforms fine-tuning on unknown and mixed knowledge. We will make our benchmark publicly available.

Haoyang Wen, Jiang Guo, Yi Zhang et al. · amazon-science

This paper investigates synthetic data generation strategies in developing generative retrieval models for domain-specific corpora, thereby addressing the scalability challenges inherent in manually annotating in-domain queries. We study the data strategies for a two-stage training framework: in the first stage, which focuses on learning to decode document identifiers from queries, we investigate LLM-generated queries across multiple granularity (e.g. chunks, sentences) and domain-relevant search constraints that can better capture nuanced relevancy signals. In the second stage, which aims to refine document ranking through preference learning, we explore the strategies for mining hard negatives based on the initial model's predictions. Experiments on public datasets over diverse domains demonstrate the effectiveness of our synthetic data generation and hard negative sampling approach.

Kai Mei, Jiang Guo, Shuaichen Chang et al.

Large Language Models (LLMs) can serve as world models to enhance agent decision-making in digital environments by simulating future states and predicting action outcomes, potentially eliminating costly trial-and-error exploration. However, this capability is fundamentally limited by LLMs' tendency toward hallucination and their reliance on static training knowledge, which can lead to compounding errors that inhibit long-horizon simulations. To systematically investigate whether LLMs are appropriate for world modeling, we probe two core capabilities of world models--future state prediction and reward estimation--through three tasks: next-state identification, full-procedure planning alignment, and milestone transition recognition. Our analysis shows that while LLMs effectively capture immediate next states and identify meaningful state transitions, their performance rapidly degrades in full-procedure planning. This highlights LLMs' limitations in reliably modeling environment dynamics over long horizons. To address these limitations, we propose the Retrieval-augmented World Model (R-WoM), which grounds LLM simulations by incorporating factual, up-to-date knowledge retrieved from external tutorials. Experiments show that R-WoM achieves substantial improvements of up to 25.3% (OSWorld) and 18.1% (WebArena) compared to baselines, with particular advantages in longer-horizon simulations.

Jiawen Li, Jiang Guo, Yuanzhe Li et al.

Metamaterials are artificially engineered structures that manipulate electromagnetic waves, having optical properties absent in natural materials. Recently, machine learning for the inverse design of metamaterials has drawn attention. However, the highly nonlinear relationship between the metamaterial structures and optical behaviour, coupled with fabrication difficulties, poses challenges for using machine learning to design and manufacture complex metamaterials. Herein, we propose a general framework that implements customised spectrum-to-shape and size parameters to address one-to-many metamaterial inverse design problems using conditional diffusion models. Our method exhibits superior spectral prediction accuracy, generates a diverse range of patterns compared to other typical generative models, and offers valuable prior knowledge for manufacturing through the subsequent analysis of the diverse generated results, thereby facilitating the experimental fabrication of metamaterial designs. We demonstrate the efficacy of the proposed method by successfully designing and fabricating a free-form metamaterial with a tailored selective emission spectrum for thermal camouflage applications.

Chen Liang, Diptesh Das, Jiang Guo et al.

Solving black-box optimization problems with Ising machines is increasingly common in materials science. However, their application to crystal structure prediction (CSP) is still ineffective due to symmetry agnostic encoding of atomic coordinates. We introduce CRYSIM, an algorithm that encodes the space group, the Wyckoff positions combination, and coordinates of independent atomic sites as separate variables. This encoding reduces the search space substantially by exploiting the symmetry in space groups. When CRYSIM is interfaced to Fixstars Amplify, a GPU-based Ising machine, its prediction performance was competitive with CALYPSO and Bayesian optimization for crystals containing more than 150 atoms in a unit cell. Although it is not realistic to interface CRYSIM to current small-scale quantum devices, it has the potential to become the standard CSP algorithm in the coming quantum age.

Adam Fisch, Jiang Guo, Regina Barzilay

This paper explores the task of leveraging typology in the context of cross-lingual dependency parsing. While this linguistic information has shown great promise in pre-neural parsing, results for neural architectures have been mixed. The aim of our investigation is to better understand this state-of-the-art. Our main findings are as follows: 1) The benefit of typological information is derived from coarsely grouping languages into syntactically-homogeneous clusters rather than from learning to leverage variations along individual typological dimensions in a compositional manner; 2) Typology consistent with the actual corpus statistics yields better transfer performance; 3) Typological similarity is only a rough proxy of cross-lingual transferability with respect to parsing.

Yuxuan Wang, Wanxiang Che, Jiang Guo et al.

This paper investigates the problem of learning cross-lingual representations in a contextual space. We propose Cross-Lingual BERT Transformation (CLBT), a simple and efficient approach to generate cross-lingual contextualized word embeddings based on publicly available pre-trained BERT models (Devlin et al., 2018). In this approach, a linear transformation is learned from contextual word alignments to align the contextualized embeddings independently trained in different languages. We demonstrate the effectiveness of this approach on zero-shot cross-lingual transfer parsing. Experiments show that our embeddings substantially outperform the previous state-of-the-art that uses static embeddings. We further compare our approach with XLM (Lample and Conneau, 2019), a recently proposed cross-lingual language model trained with massive parallel data, and achieve highly competitive results.

Yujie Qian, Enrico Santus, Zhijing Jin et al.

Most modern Information Extraction (IE) systems are implemented as sequential taggers and only model local dependencies. Non-local and non-sequential context is, however, a valuable source of information to improve predictions. In this paper, we introduce GraphIE, a framework that operates over a graph representing a broad set of dependencies between textual units (i.e. words or sentences). The algorithm propagates information between connected nodes through graph convolutions, generating a richer representation that can be exploited to improve word-level predictions. Evaluation on three different tasks --- namely textual, social media and visual information extraction --- shows that GraphIE consistently outperforms the state-of-the-art sequence tagging model by a significant margin.

Jiang Guo, Darsh J Shah, Regina Barzilay

We propose a mixture-of-experts approach for unsupervised domain adaptation from multiple sources. The key idea is to explicitly capture the relationship between a target example and different source domains. This relationship, expressed by a point-to-set metric, determines how to combine predictors trained on various domains. The metric is learned in an unsupervised fashion using meta-training. Experimental results on sentiment analysis and part-of-speech tagging demonstrate that our approach consistently outperforms multiple baselines and can robustly handle negative transfer.

Xiaofei Sun, Jiang Guo, Xiao Ding et al.

This paper investigates the problem of network embedding, which aims at learning low-dimensional vector representation of nodes in networks. Most existing network embedding methods rely solely on the network structure, i.e., the linkage relationships between nodes, but ignore the rich content information associated with it, which is common in real world networks and beneficial to describing the characteristics of a node. In this paper, we propose content-enhanced network embedding (CENE), which is capable of jointly leveraging the network structure and the content information. Our approach integrates text modeling and structure modeling in a general framework by treating the content information as a special kind of node. Experiments on several real world net- works with application to node classification show that our models outperform all existing network embedding methods, demonstrating the merits of content information and joint learning.

Jiang Guo, Wanxiang Che, Haifeng Wang et al.

Various treebanks have been released for dependency parsing. Despite that treebanks may belong to different languages or have different annotation schemes, they contain syntactic knowledge that is potential to benefit each other. This paper presents an universal framework for exploiting these multi-typed treebanks to improve parsing with deep multi-task learning. We consider two kinds of treebanks as source: the multilingual universal treebanks and the monolingual heterogeneous treebanks. Multiple treebanks are trained jointly and interacted with multi-level parameter sharing. Experiments on several benchmark datasets in various languages demonstrate that our approach can make effective use of arbitrary source treebanks to improve target parsing models.

Yijia Liu, Wanxiang Che, Jiang Guo et al.

Many natural language processing (NLP) tasks can be generalized into segmentation problem. In this paper, we combine semi-CRF with neural network to solve NLP segmentation tasks. Our model represents a segment both by composing the input units and embedding the entire segment. We thoroughly study different composition functions and different segment embeddings. We conduct extensive experiments on two typical segmentation tasks: named entity recognition (NER) and Chinese word segmentation (CWS). Experimental results show that our neural semi-CRF model benefits from representing the entire segment and achieves the state-of-the-art performance on CWS benchmark dataset and competitive results on the CoNLL03 dataset.