Tianxiao Li

Xiangru Tang, Howard Dai, Elizabeth Knight et al.

Artificial intelligence (AI)-driven methods can vastly improve the historically costly drug design process, with various generative models already in widespread use. Generative models for de novo drug design, in particular, focus on the creation of novel biological compounds entirely from scratch, representing a promising future direction. Rapid development in the field, combined with the inherent complexity of the drug design process, creates a difficult landscape for new researchers to enter. In this survey, we organize de novo drug design into two overarching themes: small molecule and protein generation. Within each theme, we identify a variety of subtasks and applications, highlighting important datasets, benchmarks, and model architectures and comparing the performance of top models. We take a broad approach to AI-driven drug design, allowing for both micro-level comparisons of various methods within each subtask and macro-level observations across different fields. We discuss parallel challenges and approaches between the two applications and highlight future directions for AI-driven de novo drug design as a whole. An organized repository of all covered sources is available at https://github.com/gersteinlab/GenAI4Drug.

Yuxuan Han, Xin Ming, Tianxiao Li et al.

Existing methods achieve high-quality facial appearance capture under controllable lighting, which increases capture cost and limits usability. We propose WildCap, a novel method for high-quality facial appearance capture from a smartphone video recorded in the wild. To disentangle high-quality reflectance from complex lighting effects in in-the-wild captures, we propose a novel hybrid inverse rendering framework. Specifically, we first apply a data-driven method, i.e., SwitchLight, to convert the captured images into more constrained conditions and then adopt model-based inverse rendering. However, unavoidable local artifacts in network predictions, such as shadow-baking, are non-physical and thus hinder accurate inverse rendering of lighting and material. To address this, we propose a novel texel grid lighting model to explain non-physical effects as clean albedo illuminated by local physical lighting. During optimization, we jointly sample a diffusion prior for reflectance maps and optimize the lighting, effectively resolving scale ambiguity between local lights and albedo. Our method achieves significantly better results than prior arts in the same capture setup, closing the quality gap between in-the-wild and controllable recordings by a large margin. Our code will be released \href{https://yxuhan.github.io/WildCap/index.html}{\textcolor{magenta}{here}}.

Yiheng Zhang, Zhe Zhu, Tingrui Shen et al.

The generation of production-ready quad-dominant meshes is a cornerstone of modern 3D content creation. Generating anisotropic quad-dominant meshes from point clouds is challenging, as existing methods are typically limited to producing either pure triangular meshes or pure quadrilateral meshes with isotropic densities. In this paper, we present QuadLink, a unified framework consisting of three stages for quad-dominant mesh generation by linking points into structured faces. QuadLink formulates polygonal mesh generation as a hybrid centroid-conditioned vertex linking model: it first predicts a unified set of anchors (vertices and face centroids), then learns centroid-conditioned links that associate vertices with face centroids, and finally assembles polygonal faces with a quad-first strategy guided by robust geometric verification strategies. This link-based formulation enables efficient generation of sparse and anisotropic quad-dominant meshes with coherent edge flow and meanwhile supporting hybrid polygonal topology. To construct training data for this model, we further introduce a Tri-to-Quad Operator that converts artistic triangle meshes into quad-dominant training data via global merge selection. Extensive experiments show that QuadLink produces production-ready quad-dominant meshes from point clouds and achieves improved geometric fidelity and topological quality compared to prior baselines. Our method natively supports hybrid polygonal topology, generalizing to arbitrary n-gon meshes without architectural changes.

Tianxiao Li, Yixing Ma, Haiquan Wen et al.

Modern LLM based agents are no longer passive text generators. They read repositories, call tools, browse the web, execute code, maintain memory, communicate with other agents, and act through long horizon workflows. This shift moves the unit of safety. A system may produce a compliant final answer while leaking private information through an internal message, delegating authority beyond its original scope, calling an external tool with sensitive context, or losing the evidence needed to reconstruct why an action was allowed. We argue that many emerging failures in LLM-based multi-agent systems share a common structure: safety critical constraints do not remain operative throughout the trajectory. We call this phenomenon constraint drift: the loss, distortion, weakening, or relaxation of constraints as they pass through memory, delegation, communication, tool use, audit, and optimization. The position taken here is that safe multi-agent behavior must be maintained, not merely asserted. Prompts, guardrails, tool schemas, access control, and final output checks are necessary, but they are insufficient unless constraints remain fresh, inherited, enforceable, and auditable across execution. We propose Constraint State Governance as a research paradigm for LLM-based multi-agent systems. In this paradigm, safety-critical constraints are maintained as explicit execution state, while constraint-native reinforcement learning improves utility only within maintained safety boundaries. The goal is not to freeze agentic systems under rigid rules, but to make safety operational across the trajectories through which modern agents actually act.

Tianxiao Li, Zhenglin Huang, Haiquan Wen et al.

The rapid advancement of AI-generation models has enabled the creation of hyperrealistic imagery, posing ethical risks through widespread misinformation. Current deepfake detection methods, categorized as face specific detectors or general AI-generated detectors, lack transparency by framing detection as a classification task without explaining decisions. While several LLM-based approaches offer explainability, they suffer from coarse-grained analyses and dependency on labor-intensive annotations. This paper introduces RAIDX (Retrieval-Augmented Image Deepfake Detection and Explainability), a novel deepfake detection framework integrating Retrieval-Augmented Generation (RAG) and Group Relative Policy Optimization (GRPO) to enhance detection accuracy and decision explainability. Specifically, RAIDX leverages RAG to incorporate external knowledge for improved detection accuracy and employs GRPO to autonomously generate fine-grained textual explanations and saliency maps, eliminating the need for extensive manual annotations. Experiments on multiple benchmarks demonstrate RAIDX's effectiveness in identifying real or fake, and providing interpretable rationales in both textual descriptions and saliency maps, achieving state-of-the-art detection performance while advancing transparency in deepfake identification. RAIDX represents the first unified framework to synergize RAG and GRPO, addressing critical gaps in accuracy and explainability. Our code and models will be publicly available.

Yingjian Chen, Feiyang Li, Xingyu Song et al.

Large language models (LLMs) perform well in medical QA, but their effectiveness in Japanese contexts is limited due to privacy constraints that prevent the use of commercial models like GPT-4 in clinical settings. As a result, recent efforts focus on instruction-tuning open-source LLMs, though the potential of combining them with retrieval-augmented generation (RAG) remains underexplored. To bridge this gap, we are the first to explore a knowledge graph-based (KG) RAG framework for Japanese medical QA small-scale open-source LLMs. Experimental results show that KG-based RAG has only a limited impact on Japanese medical QA using small-scale open-source LLMs. Further case studies reveal that the effectiveness of the RAG is sensitive to the quality and relevance of the external retrieved content. These findings offer valuable insights into the challenges and potential of applying RAG in Japanese medical QA, while also serving as a reference for other low-resource languages.

Yuxuan Han, Xin Ming, Tianxiao Li et al.

High-quality facial appearance capture has traditionally required costly studio recording. Recent works consider an in-the-wild smartphone-based setup; however, their model-based inverse rendering paradigm struggles with the complex disentanglement of reflectance from unknown illumination. To bridge this gap, we propose to shift the paradigm into training a powerful delighting network as a prior to constrain the optimization. We leverage the OLAT dataset and the rendered Light Stage scans for training, and propose Dataset Latent Modulation (DLM) to seamlessly integrate these heterogeneous data sources. Specifically, by conditioning the core network on learnable source-aware tokens, we decouple dataset-specific styles from physical delighting principles, enabling the emergence of a delighting prior that outperforms existing proprietary models. This powerful delighting prior enables a simple and automatic appearance capture pipeline that achieves high-quality reflectance estimation from casual video inputs, outperforming prior arts by a large margin. Furthermore, we leverage our appearance capture method to transform the multi-view NeRSemble dataset into NeRSemble-Scan, a large-scale collection of 4K-resolution relightable scans. By open-sourcing our model and the NeRSemble-Scan dataset, we democratize high-end facial capture and provide a new foundation for the research community to build photorealistic digital humans.

Tianxiao Li, Zhenglin Huang, Haiquan Wen et al.

Multimodal deepfakes are proliferating on social media and threaten authenticity, information integrity, and digital forensics. Existing benchmarks are constrained by their single-modality scope, simplified manipulations, or unrealistic distributions, which limit their ability to assess real-world robustness. To address these limitations, we present Omni-Fake, a unified omni-dataset for comprehensive multimodal deepfake detection in social-media settings. It comprises Omni-Fake-Set, a large-scale, high-quality dataset with 1M+ samples, and Omni-Fake-OOD, an out-of-distribution benchmark with 200k+ samples intentionally excluded from training to evaluate generalization. Omni-Fake spans four modalities (image, audio, video, and audio-video talking head) and supports a joint detection-localization-explanation protocol. On top of Omni-Fake, we further propose Omni-Fake-R1, a reinforcement-learning-driven multimodal detector that adaptively integrates visual and auditory cues and outputs structured decisions, localization, and natural-language explanations. Extensive experiments show significant gains in detection accuracy, cross-modal generalization, and explainability over state-of-the-art baselines. Project page: https://tianxiao1201.github.io/omni-fake-project-page/

Zhenglin Huang, Tianxiao Li, Xiangtai Li et al.

Recent advances in AI-powered generative models have enabled the creation of increasingly realistic synthetic images, posing significant risks to information integrity and public trust on social media platforms. While robust detection frameworks and diverse, large-scale datasets are essential to mitigate these risks, existing academic efforts remain limited in scope: current datasets lack the diversity, scale, and realism required for social media contexts, while detection methods struggle with generalization to unseen generative technologies. To bridge this gap, we introduce So-Fake-Set, a comprehensive social media-oriented dataset with over 2 million high-quality images, diverse generative sources, and photorealistic imagery synthesized using 35 state-of-the-art generative models. To rigorously evaluate cross-domain robustness, we establish a novel and large-scale (100K) out-of-domain benchmark (So-Fake-OOD) featuring synthetic imagery from commercial models explicitly excluded from the training distribution, creating a realistic testbed for evaluating real-world performance. Leveraging these resources, we present So-Fake-R1, an advanced vision-language framework that employs reinforcement learning for highly accurate forgery detection, precise localization, and explainable inference through interpretable visual rationales. Extensive experiments show that So-Fake-R1 outperforms the second-best method, with a 1.3% gain in detection accuracy and a 4.5% increase in localization IoU. By integrating a scalable dataset, a challenging OOD benchmark, and an advanced detection framework, this work establishes a new foundation for social media-centric forgery detection research. The code, models, and datasets will be released publicly.

Haiquan Wen, Yiwei He, Zhenglin Huang et al.

Advances in AI generative models facilitate super-realistic video synthesis, amplifying misinformation risks via social media and eroding trust in digital content. Several research works have explored new deepfake detection methods on AI-generated images to alleviate these risks. However, with the fast development of video generation models, such as Sora and WanX, there is currently a lack of large-scale, high-quality AI-generated video datasets for forgery detection. In addition, existing detection approaches predominantly treat the task as binary classification, lacking explainability in model decision-making and failing to provide actionable insights or guidance for the public. To address these challenges, we propose \textbf{GenBuster-200K}, a large-scale AI-generated video dataset featuring 200K high-resolution video clips, diverse latest generative techniques, emphasis on fairness, and focus on real-world scenes. We further introduce \textbf{BusterX}, a novel AI-generated video detection and explanation framework leveraging multimodal large language model (MLLM) and reinforcement learning (RL) to provide authenticity determination and explainable rationales. To our knowledge, BusterX is the first framework to integrate MLLM with RL for explainable AI-generated video detection. Extensive experiments with state-of-the-art methods and ablation studies demonstrate the effectiveness and generalizability of BusterX.

Feiyang Li, Yingjian Chen, Haoran Liu et al.

Large Language Models (LLMs) have shown remarkable progress in medical question answering (QA), yet their effectiveness remains predominantly limited to English due to imbalanced multilingual training data and scarce medical resources for low-resource languages. To address this critical language gap in medical QA, we propose Multilingual Knowledge Graph-based Retrieval Ranking (MKG-Rank), a knowledge graph-enhanced framework that enables English-centric LLMs to perform multilingual medical QA. Through a word-level translation mechanism, our framework efficiently integrates comprehensive English-centric medical knowledge graphs into LLM reasoning at a low cost, mitigating cross-lingual semantic distortion and achieving precise medical QA across language barriers. To enhance efficiency, we introduce caching and multi-angle ranking strategies to optimize the retrieval process, significantly reducing response times and prioritizing relevant medical knowledge. Extensive evaluations on multilingual medical QA benchmarks across Chinese, Japanese, Korean, and Swahili demonstrate that MKG-Rank consistently outperforms zero-shot LLMs, achieving maximum 35.03% increase in accuracy, while maintaining an average retrieval time of only 0.0009 seconds.

Zhenglin Huang, Jason Li, Haiquan Wen et al.

As generative models become increasingly diverse and powerful, cross-generator detection has emerged as a new challenge. Existing detection methods often memorize artifacts of specific generative models rather than learning transferable cues, leading to substantial failures on unseen generators. Surprisingly, this work finds that frozen visual foundation models, especially DINOv3, already exhibit strong cross-generator detection capability without any fine-tuning. Through systematic studies on frequency, spatial, and token perspectives, we observe that DINOv3 tends to rely on global, low-frequency structures as weak but transferable authenticity cues instead of high-frequency, generator-specific artifacts. Motivated by this insight, we introduce a simple, training-free token-ranking strategy followed by a lightweight linear probe to select a small subset of authenticity-relevant tokens. This token subset consistently improves detection accuracy across all evaluated datasets. Our study provides empirical evidence and a feasible hypothesis for understanding why foundation models generalize across diverse generators, offering a universal, efficient, and interpretable baseline for image forgery detection.

Yiheng Zhang, Zhuojiang Cai, Mingdao Wang et al.

In text-driven 3D scene generation, object layout serves as a crucial intermediate representation that bridges high-level language instructions with detailed geometric output. It not only provides a structural blueprint for ensuring physical plausibility but also supports semantic controllability and interactive editing. However, the learning capabilities of current 3D indoor layout generation models are constrained by the limited scale, diversity, and annotation quality of existing datasets. To address this, we introduce M3DLayout, a large-scale, multi-source dataset for 3D indoor layout generation. M3DLayout comprises 15,080 layouts and over 258k object instances, integrating three distinct sources: real-world scans, professional CAD designs, and procedurally generated scenes. Each layout is paired with detailed structured text describing global scene summaries, relational placements of large furniture, and fine-grained arrangements of smaller items. This diverse and richly annotated resource enables models to learn complex spatial and semantic patterns across a wide variety of indoor environments. To assess the potential of M3DLayout, we establish a benchmark using a text-conditioned diffusion model. Experimental results demonstrate that our dataset provides a solid foundation for training layout generation models. Its multi-source composition enhances diversity, notably through the Inf3DLayout subset which provides rich small-object information, enabling the generation of more complex and detailed scenes. We hope that M3DLayout can serve as a valuable resource for advancing research in text-driven 3D scene synthesis.

Yuzhi Tang, Tianxiao Li, Elizabeth Li et al. · deepmind, utoronto

Language model (LM) agents have demonstrated significant potential for automating real-world tasks, yet they pose a diverse array of potential, severe risks in safety-critical scenarios. In this work, we identify a significant gap between LM agents' risk awareness and safety execution abilities: while they often answer "Yes" to queries like "Is executing `sudo rm -rf /*' dangerous?", they will likely fail to identify such risks in instantiated trajectories or even directly perform these risky actions when acting as agents. To systematically investigate this, we develop a comprehensive evaluation framework to examine agents' safety across three progressive dimensions: 1) their knowledge about potential risks, 2) their ability to identify corresponding risks in execution trajectories, and 3) their actual behaviors to avoid executing these risky actions. Our evaluation reveals two critical performance gaps that resemble the generator-validator gaps observed in LMs: while agents demonstrate near-perfect risk knowledge ($>98\%$ pass rates), they fail to apply this knowledge when identifying risks in actual scenarios (with performance dropping by $>23\%$) and often still execute risky actions ($<26\%$ pass rates). Notably, this trend persists across more capable LMs as well as in specialized reasoning models like DeepSeek-R1, indicating that simply scaling model capabilities or inference compute does not inherently resolve safety concerns. Instead, we take advantage of these observed gaps to develop a risk verifier that independently critiques the proposed actions by agents, with an abstractor that converts specific execution trajectories into abstract descriptions where LMs can more effectively identify the risks. Our overall system achieves a significant reduction of risky action execution by $55.3\%$ over vanilla-prompted agents.

Haiquan Wen, Tianxiao Li, Zhenglin Huang et al.

Recent advances in generative AI have dramatically improved image and video synthesis capabilities, significantly increasing the risk of misinformation through sophisticated fake content. In response, detection methods have evolved from traditional approaches to multimodal large language models (MLLMs), offering enhanced transparency and interpretability in identifying synthetic media. However, current detection systems remain fundamentally limited by their single-modality design. These approaches analyze images or videos separately, making them ineffective against synthetic content that combines multiple media formats. To address these challenges, we introduce \textbf{BusterX++}, a novel framework designed specifically for cross-modal detection and explanation of synthetic media. Our approach incorporates an advanced reinforcement learning (RL) post-training strategy that eliminates cold-start. Through Multi-stage Training, Thinking Reward, and Hybrid Reasoning, BusterX++ achieves stable and substantial performance improvements. To enable comprehensive evaluation, we also present \textbf{GenBuster++}, a cross-modal benchmark leveraging state-of-the-art image and video generation techniques. This benchmark comprises 4,000 images and video clips, meticulously curated by human experts using a novel filtering methodology to ensure high quality, diversity, and real-world applicability. Extensive experiments demonstrate the effectiveness and generalizability of our approach.

Haoran Liu, Youzhi Luo, Tianxiao Li et al.

We consider the conditional generation of 3D drug-like molecules with \textit{explicit control} over molecular properties such as drug-like properties (e.g., Quantitative Estimate of Druglikeness or Synthetic Accessibility score) and effectively binding to specific protein sites. To tackle this problem, we propose an E(3)-equivariant Wasserstein autoencoder and factorize the latent space of our generative model into two disentangled aspects: molecular properties and the remaining structural context of 3D molecules. Our model ensures explicit control over these molecular attributes while maintaining equivariance of coordinate representation and invariance of data likelihood. Furthermore, we introduce a novel alignment-based coordinate loss to adapt equivariant networks for auto-regressive de-novo 3D molecule generation from scratch. Extensive experiments validate our model's effectiveness on property-guided and context-guided molecule generation, both for de-novo 3D molecule design and structure-based drug discovery against protein targets.

Irene Li, Vanessa Yan, Tianxiao Li et al.

Learning prerequisite chains is an essential task for efficiently acquiring knowledge in both known and unknown domains. For example, one may be an expert in the natural language processing (NLP) domain but want to determine the best order to learn new concepts in an unfamiliar Computer Vision domain (CV). Both domains share some common concepts, such as machine learning basics and deep learning models. In this paper, we propose unsupervised cross-domain concept prerequisite chain learning using an optimized variational graph autoencoder. Our model learns to transfer concept prerequisite relations from an information-rich domain (source domain) to an information-poor domain (target domain), substantially surpassing other baseline models. Also, we expand an existing dataset by introducing two new domains: CV and Bioinformatics (BIO). The annotated data and resources, as well as the code, will be made publicly available.

Irene Li, Aosong Feng, Hao Wu et al.

Multi-label text classification (MLTC) is an attractive and challenging task in natural language processing (NLP). Compared with single-label text classification, MLTC has a wider range of applications in practice. In this paper, we propose a label-interpretable graph convolutional network model to solve the MLTC problem by modeling tokens and labels as nodes in a heterogeneous graph. In this way, we are able to take into account multiple relationships including token-level relationships. Besides, the model allows better interpretability for predicted labels as the token-label edges are exposed. We evaluate our method on four real-world datasets and it achieves competitive scores against selected baseline methods. Specifically, this model achieves a gain of 0.14 on the F1 score in the small label set MLTC, and 0.07 in the large label set scenario.

Toyotaro Suzumura, Dario Garcia-Gasulla, Sergio Alvarez Napagao et al.

This paper aims at providing the summary of the Global Data Science Project (GDSC) for COVID-19. as on May 31 2020. COVID-19 has largely impacted on our societies through both direct and indirect effects transmitted by the policy measures to counter the spread of viruses. We quantitatively analysed the multifaceted impacts of the COVID-19 pandemic on our societies including people's mobility, health, and social behaviour changes. People's mobility has changed significantly due to the implementation of travel restriction and quarantine measurements. Indeed, the physical distance has widened at international (cross-border), national and regional level. At international level, due to the travel restrictions, the number of international flights has plunged overall at around 88 percent during March. In particular, the number of flights connecting Europe dropped drastically in mid of March after the United States announced travel restrictions to Europe and the EU and participating countries agreed to close borders, at 84 percent decline compared to March 10th. Similarly, we examined the impacts of quarantine measures in the major city: Tokyo (Japan), New York City (the United States), and Barcelona (Spain). Within all three cities, we found the significant decline in traffic volume. We also identified the increased concern for mental health through the analysis of posts on social networking services such as Twitter and Instagram. Notably, in the beginning of April 2020, the number of post with #depression on Instagram doubled, which might reflect the rise in mental health awareness among Instagram users. Besides, we identified the changes in a wide range of people's social behaviors, as well as economic impacts through the analysis of Instagram data and primary survey data.

Irene Li, Yixin Li, Tianxiao Li et al.

The outbreak of coronavirus disease 2019 (COVID-19) recently has affected human life to a great extent. Besides direct physical and economic threats, the pandemic also indirectly impact people's mental health conditions, which can be overwhelming but difficult to measure. The problem may come from various reasons such as unemployment status, stay-at-home policy, fear for the virus, and so forth. In this work, we focus on applying natural language processing (NLP) techniques to analyze tweets in terms of mental health. We trained deep models that classify each tweet into the following emotions: anger, anticipation, disgust, fear, joy, sadness, surprise and trust. We build the EmoCT (Emotion-Covid19-Tweet) dataset for the training purpose by manually labeling 1,000 English tweets. Furthermore, we propose and compare two methods to find out the reasons that are causing sadness and fear.