Ruiyu Wang

Pratyush Tiwary, Lukas Herron, Richard John et al.

The recent surge in Generative Artificial Intelligence (AI) has introduced exciting possibilities for computational chemistry. Generative AI methods have made significant progress in sampling molecular structures across chemical species, developing force fields, and speeding up simulations. This Perspective offers a structured overview, beginning with the fundamental theoretical concepts in both Generative AI and computational chemistry. It then covers widely used Generative AI methods, including autoencoders, generative adversarial networks, reinforcement learning, flow models and language models, and highlights their selected applications in diverse areas including force field development, and protein/RNA structure prediction. A key focus is on the challenges these methods face before they become truly predictive, particularly in predicting emergent chemical phenomena. We believe that the ultimate goal of a simulation method or theory is to predict phenomena not seen before, and that Generative AI should be subject to these same standards before it is deemed useful for chemistry. We suggest that to overcome these challenges, future AI models need to integrate core chemical principles, especially from statistical mechanics.

Pengbo Hu, Ji Qi, Xingyu Li et al.

There emerges a promising trend of using large language models (LLMs) to generate code-like plans for complex inference tasks such as visual reasoning. This paradigm, known as LLM-based planning, provides flexibility in problem solving and endows better interpretability. However, current research is mostly limited to basic scenarios of simple questions that can be straightforward answered in a few inference steps. Planning for the more challenging multi-hop visual reasoning tasks remains under-explored. Specifically, under multi-hop reasoning situations, the trade-off between accuracy and the complexity of plan-searching becomes prominent. The prevailing algorithms either address the efficiency issue by employing the fast one-stop generation or adopt a complex iterative generation method to improve accuracy. Both fail to balance the need for efficiency and performance. Drawing inspiration from the dual system of cognition in the human brain, the fast and the slow think processes, we propose a hierarchical plan-searching algorithm that integrates the one-stop reasoning (fast) and the Tree-of-thought (slow). Our approach succeeds in performance while significantly saving inference steps. Moreover, we repurpose the PTR and the CLEVER datasets, developing a systematic framework for evaluating the performance and efficiency of LLMs-based plan-search algorithms under reasoning tasks at different levels of difficulty. Extensive experiments demonstrate the superiority of our proposed algorithm in terms of performance and efficiency. The dataset and code will be release soon.

Ruiyu Wang, Zifeng Wang, Jimeng Sun

Tabular data prediction is a fundamental machine learning task for many applications. Existing methods predominantly employ discriminative modeling and operate under the assumption of a fixed target column, necessitating re-training for every new predictive task. Inspired by the generative power of large language models (LLMs), this paper exploits the idea of building universal tabular data predictors based on generative modeling, namely UniPredict. Here, we demonstrate the scalability of an LLM to extensive tabular datasets, enabling it to comprehend diverse tabular inputs and predict target variables following the provided instructions. Specifically, we train a single LLM on an aggregation of 169 tabular datasets with diverse targets and compare its performance against baselines that are trained on each dataset separately. We observe this versatile UniPredict model demonstrates an advantage over other models, ranging from 5.4% to 13.4%, when compared with the best tree-boosting baseline and the best neural network baseline, respectively. We further test UniPredict in few-shot learning settings on another 62 tabular datasets. Our method achieves strong performance in quickly adapting to new tasks. In low-resource few-shot setup, we observed a 100%+ performance advantage compared with XGBoost, and significant margin over all baselines. We envision that UniPredict sheds light on developing a universal tabular data prediction system that learns from data at scale and serves a wide range of prediction tasks.

Shutong Jin, Ruiyu Wang, Muhammad Zahid et al.

As model and dataset sizes continue to scale in robot learning, the need to understand how the composition and properties of a dataset affect model performance becomes increasingly urgent to ensure cost-effective data collection and model performance. In this work, we empirically investigate how physics attributes (color, friction coefficient, shape) and scene background characteristics, such as the complexity and dynamics of interactions with background objects, influence the performance of Video Transformers in predicting planar pushing trajectories. We investigate three primary questions: How do physics attributes and background scene characteristics influence model performance? What kind of changes in attributes are most detrimental to model generalization? What proportion of fine-tuning data is required to adapt models to novel scenarios? To facilitate this research, we present CloudGripper-Push-1K, a large real-world vision-based robot pushing dataset comprising 1278 hours and 460,000 videos of planar pushing interactions with objects with different physics and background attributes. We also propose Video Occlusion Transformer (VOT), a generic modular video-transformer-based trajectory prediction framework which features 3 choices of 2D-spatial encoders as the subject of our case study. The dataset and source code are available at https://cloudgripper.org.

Chang Yang, Ruiyu Wang, Xinrun Wang et al.

Generalization in reinforcement learning (RL) is of importance for real deployment of RL algorithms. Various schemes are proposed to address the generalization issues, including transfer learning, multi-task learning and meta learning, as well as the robust and adversarial reinforcement learning. However, there is not a unified formulation of the various schemes, as well as the comprehensive comparisons of methods across different schemes. In this work, we propose a game-theoretic framework for the generalization in reinforcement learning, named GiRL, where an RL agent is trained against an adversary over a set of tasks, where the adversary can manipulate the distributions over tasks within a given threshold. With different configurations, GiRL can reduce the various schemes mentioned above. To solve GiRL, we adapt the widely-used method in game theory, policy space response oracle (PSRO) with the following three important modifications: i) we use model-agnostic meta learning (MAML) as the best-response oracle, ii) we propose a modified projected replicated dynamics, i.e., R-PRD, which ensures the computed meta-strategy of the adversary fall in the threshold, and iii) we also propose a protocol for the few-shot learning of the multiple strategies during testing. Extensive experiments on MuJoCo environments demonstrate that our proposed methods can outperform existing baselines, e.g., MAML.

Jinman Zhao, Xueyan Zhang, Xingyu Yue et al. · utoronto

Current common interactions with language models is through full inference. This approach may not necessarily align with the model's internal knowledge. Studies show discrepancies between prompts and internal representations. Most focus on sentence understanding. We study the discrepancy of word semantics understanding in internal and external mismatch across Encoder-only, Decoder-only, and Encoder-Decoder pre-trained language models.

Weijian Ma, Shizhao Sun, Tianyu Yu et al.

Spatial reasoning -- the ability to perceive and reason about relationships in space -- advances vision-language models (VLMs) from visual perception toward spatial semantic understanding. Existing approaches either revisit local image patches, improving fine-grained perception but weakening global spatial awareness, or mark isolated coordinates, which capture object locations but overlook their overall organization. In this work, we integrate the cognitive concept of an object-centric blueprint into VLMs to enhance spatial reasoning. Given an image and a question, the model first constructs a JSON-style blueprint that records the positions, sizes, and attributes of relevant objects, and then reasons over this structured representation to produce the final answer. To achieve this, we introduce three key techniques: (1) blueprint-embedded reasoning traces for supervised fine-tuning to elicit basic reasoning skills; (2) blueprint-aware rewards in reinforcement learning to encourage the blueprint to include an appropriate number of objects and to align final answers with this causal reasoning; and (3) anti-shortcut data augmentation that applies targeted perturbations to images and questions, discouraging reliance on superficial visual or linguistic cues. Experiments show that our method consistently outperforms existing VLMs and specialized spatial reasoning models.

Ruiyu Wang, Tuan Vinh, Ran Xu et al.

Electronic health records (EHRs) support powerful clinical prediction models, but existing methods typically provide coarse, post hoc explanations that offer limited value for patient-level decision making. We introduce a knowledge graph (KG)-guided chain-of-thought (CoT) framework that generates clinically grounded and temporally consistent reasoning for visit-level disease prediction in MIMIC-III. ICD-9 codes are mapped to PrimeKG, from which disease-relevant nodes and multi-hop reasoning paths are extracted and used as scaffolds for CoT generation; only explanations whose conclusions match observed outcomes are retained. Lightweight LLaMA-3.1-Instruct-8B and Gemma-7B models are then fine-tuned on this supervision corpus. Across ten PrimeKG-mapped diseases and limited training cohorts (400 and 1000 cases), KG-guided models outperform strong classical baselines, achieving AUROC values of 0.66 to 0.70 and macro-AUPR values of 0.40 to 0.47. The models also transfer zero-shot to the CRADLE cohort, improving accuracy from approximately 0.40 to 0.51 up to 0.72 to 0.77. A blinded clinician evaluation shows consistent preference for KG-guided CoT explanations in clarity, relevance, and clinical correctness.

Ruiyu Wang, Yuzhang Xie, Xiao Hu et al.

Assessing journal impact is central to scholarly communication, yet existing open resources rarely capture how collaboration structures and artificial intelligence (AI) research jointly shape venue prestige in biomedicine. We present BioMedJImpact, a large-scale, biomedical-oriented dataset designed to advance journal-level analysis of scientific impact and AI engagement. Built from 1.74 million PubMed Central articles across 2,744 journals, BioMedJImpact integrates bibliometric indicators, collaboration features, and LLM-derived semantic indicators for AI engagement. Specifically, the AI engagement feature is extracted through a reproducible three-stage LLM pipeline that we propose. Using this dataset, we analyze how collaboration intensity and AI engagement jointly influence scientific impact across pre- and post-pandemic periods (2016-2019, 2020-2023). Two consistent trends emerge: journals with higher collaboration intensity, particularly those with larger and more diverse author teams, tend to achieve greater citation impact, and AI engagement has become an increasingly strong correlate of journal prestige, especially in quartile rankings. To further validate the three-stage LLM pipeline we proposed for deriving the AI engagement feature, we conduct human evaluation, confirming substantial agreement in AI relevance detection and consistent subfield classification. Together, these contributions demonstrate that BioMedJImpact serves as both a comprehensive dataset capturing the intersection of biomedicine and AI, and a validated methodological framework enabling scalable, content-aware scientometric analysis of scientific impact and innovation dynamics. Code is available at https://github.com/JonathanWry/BioMedJImpact.

Weijian Ma, Shizhao Sun, Ruiyu Wang et al.

A Computer-Aided Design (CAD) model encodes an object in two coupled forms: a parametric construction sequence and its resulting visible geometric shape. During iterative design, adjustments to the geometric shape inevitably require synchronized edits to the underlying parametric sequence, called geometry-driven parametric CAD editing. The task calls for 1) preserving the original sequence's structure, 2) ensuring each edit's semantic validity, and 3) maintaining high shape fidelity to the target shape, all under scarce editing data triplets. We present CADMorph, an iterative plan-generate-verify framework that orchestrates pretrained domain-specific foundation models during inference: a parameter-to-shape (P2S) latent diffusion model and a masked-parameter-prediction (MPP) model. In the planning stage, cross-attention maps from the P2S model pinpoint the segments that need modification and offer editing masks. The MPP model then infills these masks with semantically valid edits in the generation stage. During verification, the P2S model embeds each candidate sequence in shape-latent space, measures its distance to the target shape, and selects the closest one. The three stages leverage the inherent geometric consciousness and design knowledge in pretrained priors, and thus tackle structure preservation, semantic validity, and shape fidelity respectively. Besides, both P2S and MPP models are trained without triplet data, bypassing the data-scarcity bottleneck. CADMorph surpasses GPT-4o and specialized CAD baselines, and supports downstream applications such as iterative editing and reverse-engineering enhancement.

Yuzhang Xie, Yuhua Wu, Ruiyu Wang et al.

Atrial fibrillation (AF) is a major complication following embolic stroke of undetermined source (ESUS), elevating the risk of recurrent stroke and mortality. Early identification is clinically important, yet existing tools face limitations in accuracy, scalability, and cost. Machine learning (ML) offers promise but is hindered by small ESUS cohorts and high-dimensional medical features. To address these challenges, we introduce supervised and unsupervised hypergraph-based pre-training strategies to improve AF prediction in ESUS patients. We first pre-train hypergraph-based patient embedding models on a large stroke cohort (7,780 patients) to capture salient features and higher-order interactions. The resulting embeddings are transferred to a smaller ESUS cohort (510 patients), reducing feature dimensionality while preserving clinically meaningful information, enabling effective prediction with lightweight models. Experiments show that both pre-training approaches outperform traditional models trained on raw data, improving accuracy and robustness. This framework offers a scalable and efficient solution for AF risk prediction after stroke.

Tong Lu, Ke Xu, Zimo Zhang et al.

Reliable seizure detection in mouse models is essential for preclinical epilepsy research, yet manual review of synchronized video-EEG recordings is labor-intensive and single-modality systems fail for complementary reasons: video-based methods are easily confounded by benign behaviors, whereas EEG-based methods are vulnerable to ictal motion artifacts. We present EEGVFusion, a multimodal framework that combines self-supervised EEG representation learning, spatio-temporal video encoding, optimal-transport alignment, and bidirectional cross-attention to integrate neural and behavioral evidence. We also curate an expert-annotated dataset of synchronized EEG and video recordings comprising 93 sessions from 15 mice for training and evaluation. In the random-session split, EEGVFusion achieved a Balanced Accuracy of 0.9957 with perfect event sensitivity and an Event FAR of 0.6250 FP/h, indicating strong seizure detection performance with a low false-alarm burden. In a single held-out-subject evaluation with Subject 110 reserved for testing, EEGVFusion achieved a Balanced Accuracy of 0.9718 and reduced Event FAR from 2.7250 FP/h for the EEG-only counterpart to 0.4833 FP/h while preserving perfect event sensitivity. Targeted ablations further showed that EEG pre-training and OT alignment help reduce false alarms while preserving event sensitivity.

Ruiyu Wang, Yu Yuan, Shizhao Sun et al.

Creating Computer-Aided Design (CAD) models requires significant expertise and effort. Text-to-CAD, which converts textual descriptions into CAD parametric sequences, is crucial in streamlining this process. Recent studies have utilized ground-truth parametric sequences, known as sequential signals, as supervision to achieve this goal. However, CAD models are inherently multimodal, comprising parametric sequences and corresponding rendered visual objects. Besides,the rendering process from parametric sequences to visual objects is many-to-one. Therefore, both sequential and visual signals are critical for effective training. In this work, we introduce CADFusion, a framework that uses Large Language Models (LLMs) as the backbone and alternates between two training stages: the sequential learning (SL) stage and the visual feedback (VF) stage. In the SL stage, we train LLMs using ground-truth parametric sequences, enabling the generation of logically coherent parametric sequences. In the VF stage, we reward parametric sequences that render into visually preferred objects and penalize those that do not, allowing LLMs to learn how rendered visual objects are perceived and evaluated. These two stages alternate throughout the training, ensuring balanced learning and preserving benefits of both signals. Experiments demonstrate that CADFusion significantly improves performance, both qualitatively and quantitatively.

Chang Yang, Ruiyu Wang, Junzhe Jiang et al.

Reasoning is the fundamental capability of large language models (LLMs). Due to the rapid progress of LLMs, there are two main issues of current benchmarks: i) these benchmarks can be crushed in a short time (less than 1 year), and ii) these benchmarks may be easily hacked. To handle these issues, we propose the ever-scalingness for building the benchmarks which are uncrushable, unhackable, auto-verifiable and general. This paper presents Nondeterministic Polynomial-time Problem Challenge (NPPC), an ever-scaling reasoning benchmark for LLMs. Specifically, the NPPC has three main modules: i) npgym, which provides a unified interface of 25 well-known NP-complete problems and can generate any number of instances with any levels of complexities, ii) npsolver: which provides a unified interface to evaluate the problem instances with both online and offline models via APIs and local deployments, respectively, and iii) npeval: which provides the comprehensive and ready-to-use tools to analyze the performances of LLMs over different problems, the number of tokens, the aha moments, the reasoning errors and the solution errors. Extensive experiments over widely-used LLMs demonstrate: i) NPPC can successfully decrease the performances of advanced LLMs' performances to below 10%, demonstrating that NPPC is uncrushable, ii) DeepSeek-R1, Claude-3.7-Sonnet, and o1/o3-mini are the most powerful LLMs, where DeepSeek-R1 outperforms Claude-3.7-Sonnet and o1/o3-mini in most NP-complete problems considered, and iii) the numbers of tokens, aha moments in the advanced LLMs, e.g., Claude-3.7-Sonnet and DeepSeek-R1, are observed first to increase and then decrease when the problem instances become more and more difficult. We believe that NPPC is the first ever-scaling reasoning benchmark, serving as the uncrushable and unhackable testbed for LLMs toward artificial general intelligence (AGI).

Ruiyu Wang, Sen Wang, Xinxin Zuo et al.

Lifelong learning (LL) aims to continuously acquire new knowledge while retaining previously learned knowledge. A central challenge in LL is the stability-plasticity dilemma, which requires models to balance the preservation of previous knowledge (stability) with the ability to learn new tasks (plasticity). While parameter-efficient fine-tuning (PEFT) has been widely adopted in large language models, its application to lifelong learning remains underexplored. To bridge this gap, this paper proposes AdaLL, an adapter-based framework designed to address the dilemma through a simple, universal, and effective strategy. AdaLL co-trains the backbone network and adapters under regularization constraints, enabling the backbone to capture task-invariant features while allowing the adapters to specialize in task-specific information. Unlike methods that freeze the backbone network, AdaLL incrementally enhances the backbone's capabilities across tasks while minimizing interference through backbone regularization. This architectural design significantly improves both stability and plasticity, effectively eliminating the stability-plasticity dilemma. Extensive experiments demonstrate that AdaLL consistently outperforms existing methods across various configurations, including dataset choices, task sequences, and task scales.

Shutong Jin, Ruiyu Wang, Florian T. Pokorny

Even though large-scale text-to-image generative models show promising performance in synthesizing high-quality images, applying these models directly to image editing remains a significant challenge. This challenge is further amplified in video editing due to the additional dimension of time. This is especially the case for editing real-world videos as it necessitates maintaining a stable structural layout across frames while executing localized edits without disrupting the existing content. In this paper, we propose RealCraft, an attention-control-based method for zero-shot real-world video editing. By swapping cross-attention for new feature injection and relaxing spatial-temporal attention of the editing object, we achieve localized shape-wise edit along with enhanced temporal consistency. Our model directly uses Stable Diffusion and operates without the need for additional information. We showcase the proposed zero-shot attention-control-based method across a range of videos, demonstrating shape-wise, time-consistent and parameter-free editing in videos of up to 64 frames.

Ruiyu Wang, Shizhao Sun, Weijian Ma et al.

Computer-Aided Design (CAD) is a foundational component of industrial prototyping, where models are defined not by raw coordinates but by construction sequences such as sketches and extrusions. This sequential structure enables both efficient prototype initialization and subsequent editing. Text-guided CAD prototyping, which unifies Text-to-CAD generation and CAD editing, has the potential to streamline the entire design pipeline. However, prior work has not explored this setting, largely because standard large language model (LLM) tokenizers decompose CAD sequences into natural-language word pieces, failing to capture primitive-level CAD semantics and hindering attention modules from modeling geometric structure. We conjecture that a multimodal tokenization strategy, aligned with CAD's primitive and structural nature, can provide more effective representations. To this end, we propose CAD-Tokenizer, a framework that represents CAD data with modality-specific tokens using a sequence-based VQ-VAE with primitive-level pooling and constrained decoding. This design produces compact, primitive-aware representations that align with CAD's structural nature. Applied to unified text-guided CAD prototyping, CAD-Tokenizer significantly improves instruction following and generation quality, achieving better quantitative and qualitative performance over both general-purpose LLMs and task-specific baselines.

Junzhe Jiang, Chang Yang, Aixin Cui et al.

Financial tasks are pivotal to global economic stability; however, their execution faces challenges including labor intensive processes, low error tolerance, data fragmentation, and tool limitations. Although large language models (LLMs) have succeeded in various natural language processing tasks and have shown potential in automating workflows through reasoning and contextual understanding, current benchmarks for evaluating LLMs in finance lack sufficient domain-specific data, have simplistic task design, and incomplete evaluation frameworks. To address these gaps, this article presents FinMaster, a comprehensive financial benchmark designed to systematically assess the capabilities of LLM in financial literacy, accounting, auditing, and consulting. Specifically, FinMaster comprises three main modules: i) FinSim, which builds simulators that generate synthetic, privacy-compliant financial data for companies to replicate market dynamics; ii) FinSuite, which provides tasks in core financial domains, spanning 183 tasks of various types and difficulty levels; and iii) FinEval, which develops a unified interface for evaluation. Extensive experiments over state-of-the-art LLMs reveal critical capability gaps in financial reasoning, with accuracy dropping from over 90% on basic tasks to merely 40% on complex scenarios requiring multi-step reasoning. This degradation exhibits the propagation of computational errors, where single-metric calculations initially demonstrating 58% accuracy decreased to 37% in multimetric scenarios. To the best of our knowledge, FinMaster is the first benchmark that covers full-pipeline financial workflows with challenging tasks. We hope that FinMaster can bridge the gap between research and industry practitioners, driving the adoption of LLMs in real-world financial practices to enhance efficiency and accuracy.

Shutong Jin, Ruiyu Wang, Kuangyi Chen et al.

Scene rearrangement, like table tidying, is a challenging task in robotic manipulation due to the complexity of predicting diverse object arrangements. Web-scale trained generative models such as Stable Diffusion can aid by generating natural scenes as goals. To facilitate robot execution, object-level representations must be extracted to match the real scenes with the generated goals and to calculate object pose transformations. Current methods typically use a multi-step design that involves separate models for generation, segmentation, and feature encoding, which can lead to a low success rate due to error accumulation. Furthermore, they lack control over the viewing perspectives of the generated goals, restricting the tasks to 3-DoF settings. In this paper, we propose PACA, a zero-shot pipeline for scene rearrangement that leverages perspective-aware cross-attention representation derived from Stable Diffusion. Specifically, we develop a representation that integrates generation, segmentation, and feature encoding into a single step to produce object-level representations. Additionally, we introduce perspective control, thus enabling the matching of 6-DoF camera views and extending past approaches that were limited to 3-DoF top-down views. The efficacy of our method is demonstrated through its zero-shot performance in real robot experiments across various scenes, achieving an average matching accuracy and execution success rate of 87% and 67%, respectively.

Ruiyu Wang, Matthew Choi

Lexical Semantic Change Detection stands out as one of the few areas where Large Language Models (LLMs) have not been extensively involved. Traditional methods like PPMI, and SGNS remain prevalent in research, alongside newer BERT-based approaches. Despite the comprehensive coverage of various natural language processing domains by LLMs, there is a notable scarcity of literature concerning their application in this specific realm. In this work, we seek to bridge this gap by introducing LLMs into the domain of Lexical Semantic Change Detection. Our work presents novel prompting solutions and a comprehensive evaluation that spans all three generations of language models, contributing to the exploration of LLMs in this research area.