Designing new molecules is essential for drug discovery and material science. Recently, deep generative models that aim to model molecule distribution have made promising progress in narrowing down the chemical research space and generating high-fidelity molecules. However, current generative models only focus on modeling either 2D bonding graphs or 3D geometries, which are two complementary descriptors for molecules. The lack of ability to jointly model both limits the improvement of generation quality and further downstream applications. In this paper, we propose a new joint 2D and 3D diffusion model (JODO) that generates complete molecules with atom types, formal charges, bond information, and 3D coordinates. To capture the correlation between molecular graphs and geometries in the diffusion process, we develop a Diffusion Graph Transformer to parameterize the data prediction model that recovers the original data from noisy data. The Diffusion Graph Transformer interacts node and edge representations based on our relational attention mechanism, while simultaneously propagating and updating scalar features and geometric vectors. Our model can also be extended for inverse molecular design targeting single or multiple quantum properties. In our comprehensive evaluation pipeline for unconditional joint generation, the results of the experiment show that JODO remarkably outperforms the baselines on the QM9 and GEOM-Drugs datasets. Furthermore, our model excels in few-step fast sampling, as well as in inverse molecule design and molecular graph generation. Our code is provided in https://github.com/GRAPH-0/JODO.
Solving medical imaging data scarcity through semantic image generation has attracted significant attention in recent years. However, existing methods primarily focus on generating whole-organ or large-tissue structures, showing limited effectiveness for organs with fine-grained structure. Due to stringent topological consistency, fragile coronary features, and complex 3D morphological heterogeneity in cardiac imaging, accurately reconstructing fine-grained anatomical details of the heart remains a great challenge. To address this problem, in this paper, we propose the Fine-grained Cardiac image Synthesis(FCaS) framework, established on 3D template conditional diffusion model. FCaS achieves precise cardiac structure generation using Template-guided Conditional Diffusion Model (TCDM) through bidirectional mechanisms, which provides the fine-grained topological structure information of target image through the guidance of template. Meanwhile, we design a deformable Mask Generation Module (MGM) to mitigate the scarcity of high-quality and diverse reference mask in the generation process. Furthermore, to alleviate the confusion caused by imprecise synthetic images, we propose a Confidence-aware Adaptive Learning (CAL) strategy to facilitate the pre-training of downstream segmentation tasks. Specifically, we introduce the Skip-Sampling Variance (SSV) estimation to obtain confidence maps, which are subsequently employed to rectify the pre-training on downstream tasks. Experimental results demonstrate that images generated from FCaS achieves state-of-the-art performance in topological consistency and visual quality, which significantly facilitates the downstream tasks as well. Code will be released in the future.
Multimodal Large Language Models (MLLMs) have shown great promise but require substantial computational resources during inference. Attackers can exploit this by inducing excessive output, leading to resource exhaustion and service degradation. Prior energy-latency attacks aim to increase generation time by broadly shifting the output token distribution away from the EOS token, but they neglect the influence of token-level Part-of-Speech (POS) characteristics on EOS and sentence-level structural patterns on output counts, limiting their efficacy. To address this, we propose LingoLoop, an attack designed to induce MLLMs to generate excessively verbose and repetitive sequences. First, we find that the POS tag of a token strongly affects the likelihood of generating an EOS token. Based on this insight, we propose a POS-Aware Delay Mechanism to postpone EOS token generation by adjusting attention weights guided by POS information. Second, we identify that constraining output diversity to induce repetitive loops is effective for sustained generation. We introduce a Generative Path Pruning Mechanism that limits the magnitude of hidden states, encouraging the model to produce persistent loops. Extensive experiments demonstrate LingoLoop can increase generated tokens by up to 30 times and energy consumption by a comparable factor on models like Qwen2.5-VL-3B, consistently driving MLLMs towards their maximum generation limits. These findings expose significant MLLMs' vulnerabilities, posing challenges for their reliable deployment. The code will be released publicly following the paper's acceptance.
As demonstrated by GPT-3 and T5, transformers grow in capability as parameter spaces become larger and larger. However, for tasks that require a large amount of knowledge, non-parametric memory allows models to grow dramatically with a sub-linear increase in computational cost and GPU memory requirements. Recent models such as RAG and REALM have introduced retrieval into conditional generation. These models incorporate neural initial retrieval from a corpus of passages. We build on this line of research, proposing Re2G, which combines both neural initial retrieval and reranking into a BART-based sequence-to-sequence generation. Our reranking approach also permits merging retrieval results from sources with incomparable scores, enabling an ensemble of BM25 and neural initial retrieval. To train our system end-to-end, we introduce a novel variation of knowledge distillation to train the initial retrieval, reranker, and generation using only ground truth on the target sequence output. We find large gains in four diverse tasks: zero-shot slot filling, question answering, fact-checking, and dialog, with relative gains of 9% to 34% over the previous state-of-the-art on the KILT leaderboard. We make our code available as open source at https://github.com/IBM/kgi-slot-filling/tree/re2g.
Human-human communication is like a delicate dance where listeners and speakers concurrently interact to maintain conversational dynamics. Hence, an effective model for generating listener nonverbal behaviors requires understanding the dyadic context and interaction. In this paper, we present an effective framework for creating 3D facial motions in dyadic interactions. Existing work consider a listener as a reactive agent with reflexive behaviors to the speaker's voice and facial motions. The heart of our framework is Dyadic Interaction Modeling (DIM), a pre-training approach that jointly models speakers' and listeners' motions through masking and contrastive learning to learn representations that capture the dyadic context. To enable the generation of non-deterministic behaviors, we encode both listener and speaker motions into discrete latent representations, through VQ-VAE. The pre-trained model is further fine-tuned for motion generation. Extensive experiments demonstrate the superiority of our framework in generating listener motions, establishing a new state-of-the-art according to the quantitative measures capturing the diversity and realism of generated motions. Qualitative results demonstrate the superior capabilities of the proposed approach in generating diverse and realistic expressions, eye blinks and head gestures. The code is available at https://github.com/Boese0601/Dyadic-Interaction-Modeling
Generative models aim to simulate realistic effects of various actions across different contexts, from text generation to visual effects. Despite significant efforts to build real-world simulators, the application of generative models to virtual worlds, like financial markets, remains under-explored. In financial markets, generative models can simulate complex market effects of participants with various behaviors, enabling interaction under different market conditions, and training strategies without financial risk. This simulation relies on the finest structured data in financial market like orders thus building the finest realistic simulation. We propose Large Market Model (LMM), an order-level generative foundation model, for financial market simulation, akin to language modeling in the digital world. Our financial Market Simulation engine (MarS), powered by LMM, addresses the domain-specific need for realistic, interactive and controllable order generation. Key observations include LMM's strong scalability across data size and model complexity, and MarS's robust and practicable realism in controlled generation with market impact. We showcase MarS as a forecast tool, detection system, analysis platform, and agent training environment, thus demonstrating MarS's "paradigm shift" potential for a variety of financial applications. We release the code of MarS at https://github.com/microsoft/MarS/.
Simulation-based testing has emerged as an essential tool for verifying and validating autonomous vehicles (AVs). However, contemporary methodologies, such as deterministic and imitation learning-based driver models, struggle to capture the variability of human-like driving behavior. Given these challenges, we propose HAD-Gen, a general framework for realistic traffic scenario generation that simulates diverse human-like driving behaviors. The framework first clusters the vehicle trajectory data into different driving styles according to safety features. It then employs maximum entropy inverse reinforcement learning on each of the clusters to learn the reward function corresponding to each driving style. Using these reward functions, the method integrates offline reinforcement learning pre-training and multi-agent reinforcement learning algorithms to obtain general and robust driving policies. Multi-perspective simulation results show that our proposed scenario generation framework can simulate diverse, human-like driving behaviors with strong generalization capability. The proposed framework achieves a 90.96% goal-reaching rate, an off-road rate of 2.08%, and a collision rate of 6.91% in the generalization test, outperforming prior approaches by over 20% in goal-reaching performance. The source code is released at https://github.com/RoboSafe-Lab/Sim4AD.
The progress on generative models has led to significant advances on text-to-video (T2V) generation, yet the motion controllability of generated videos remains limited. Existing motion transfer methods explored the motion representations of reference videos to guide generation. Nevertheless, these methods typically rely on sample-specific optimization strategy, resulting in high computational burdens. In this paper, we propose EfficientMT, a novel and efficient end-to-end framework for video motion transfer. By leveraging a small set of synthetic paired motion transfer samples, EfficientMT effectively adapts a pretrained T2V model into a general motion transfer framework that can accurately capture and reproduce diverse motion patterns. Specifically, we repurpose the backbone of the T2V model to extract temporal information from reference videos, and further propose a scaler module to distill motion-related information. Subsequently, we introduce a temporal integration mechanism that seamlessly incorporates reference motion features into the video generation process. After training on our self-collected synthetic paired samples, EfficientMT enables general video motion transfer without requiring test-time optimization. Extensive experiments demonstrate that our EfficientMT outperforms existing methods in efficiency while maintaining flexible motion controllability. Our code will be available https://github.com/PrototypeNx/EfficientMT.
We present UniTEX, a novel two-stage 3D texture generation framework to create high-quality, consistent textures for 3D assets. Existing approaches predominantly rely on UV-based inpainting to refine textures after reprojecting the generated multi-view images onto the 3D shapes, which introduces challenges related to topological ambiguity. To address this, we propose to bypass the limitations of UV mapping by operating directly in a unified 3D functional space. Specifically, we first propose that lifts texture generation into 3D space via Texture Functions (TFs)--a continuous, volumetric representation that maps any 3D point to a texture value based solely on surface proximity, independent of mesh topology. Then, we propose to predict these TFs directly from images and geometry inputs using a transformer-based Large Texturing Model (LTM). To further enhance texture quality and leverage powerful 2D priors, we develop an advanced LoRA-based strategy for efficiently adapting large-scale Diffusion Transformers (DiTs) for high-quality multi-view texture synthesis as our first stage. Extensive experiments demonstrate that UniTEX achieves superior visual quality and texture integrity compared to existing approaches, offering a generalizable and scalable solution for automated 3D texture generation. Code will available in: https://github.com/YixunLiang/UniTEX.
Large Language Models (LLMs), such as ChatGPT and Bard, have revolutionized natural language understanding and generation. They possess deep language comprehension, human-like text generation capabilities, contextual awareness, and robust problem-solving skills, making them invaluable in various domains (e.g., search engines, customer support, translation). In the meantime, LLMs have also gained traction in the security community, revealing security vulnerabilities and showcasing their potential in security-related tasks. This paper explores the intersection of LLMs with security and privacy. Specifically, we investigate how LLMs positively impact security and privacy, potential risks and threats associated with their use, and inherent vulnerabilities within LLMs. Through a comprehensive literature review, the paper categorizes the papers into "The Good" (beneficial LLM applications), "The Bad" (offensive applications), and "The Ugly" (vulnerabilities of LLMs and their defenses). We have some interesting findings. For example, LLMs have proven to enhance code security (code vulnerability detection) and data privacy (data confidentiality protection), outperforming traditional methods. However, they can also be harnessed for various attacks (particularly user-level attacks) due to their human-like reasoning abilities. We have identified areas that require further research efforts. For example, Research on model and parameter extraction attacks is limited and often theoretical, hindered by LLM parameter scale and confidentiality. Safe instruction tuning, a recent development, requires more exploration. We hope that our work can shed light on the LLMs' potential to both bolster and jeopardize cybersecurity.
Scientific applications still rely heavily on legacy Fortran codebases built for homogeneous, CPU-based systems. As High-Performance Computing (HPC) shifts toward GPU-accelerated architectures, many accelerators lack native Fortran bindings, creating a need to translate and optimize legacy code for portability. Kokkos offers performance portability through a single-source C++ abstraction, but manual porting from Fortran demands significant expertise and time. While large language models (LLMs) show promise in source-to-source code generation, their use in autonomous workflows for translating and optimizing parallel code is largely unexplored. This paper presents an agentic AI workflow in which specialized LLM agents collaborate to translate, validate, compile, run, test, debug, and optimize Fortran kernels into portable Kokkos C++ programs without human intervention, bounded by configurable retry and optimization thresholds. We evaluate the pipeline over five runs per configuration on an NVIDIA A100, characterizing its variability in success rates, token cost, and optimization behavior, on benchmark kernels including a real-world multi-file kernel from a production climate model. Proprietary models such as GPT-5 and o4-mini-high completed the full workflow most reliably, producing optimized code that exceeded the Fortran baselines for only a few U.S. dollars, whereas open-weights models such as gpt-oss-120b and Qwen3.5-397B-A17B handled simpler kernels but struggled with complex Kokkos abstractions such as parallel reductions and hierarchical parallelism. This work demonstrates, at the kernel level, the feasibility of agentic AI for Fortran-to-Kokkos transformation and, more broadly, for structured software-engineering tasks such as automated code modernization and refactoring.
Automating radiology report generation can ease the reporting workload for radiologists. However, existing works focus mainly on the chest area due to the limited availability of public datasets for other regions. Besides, they often rely on naive data-driven approaches, e.g., a basic encoder-decoder framework with captioning loss, which limits their ability to recognise complex patterns across diverse anatomical regions. To address these issues, we propose X-RGen, a radiologist-minded report generation framework across six anatomical regions. In X-RGen, we seek to mimic the behaviour of human radiologists, breaking them down into four principal phases: 1) initial observation, 2) cross-region analysis, 3) medical interpretation, and 4) report formation. Firstly, we adopt an image encoder for feature extraction, akin to a radiologist's preliminary review. Secondly, we enhance the recognition capacity of the image encoder by analysing images and reports across various regions, mimicking how radiologists gain their experience and improve their professional ability from past cases. Thirdly, just as radiologists apply their expertise to interpret radiology images, we introduce radiological knowledge of multiple anatomical regions to further analyse the features from a clinical perspective. Lastly, we generate reports based on the medical-aware features using a typical auto-regressive text decoder. Both natural language generation (NLG) and clinical efficacy metrics show the effectiveness of X-RGen on six X-ray datasets. Our code and checkpoints are available at: https://github.com/YtongXie/X-RGen.
We introduce a novel graph-based Retrieval-Augmented Generation (RAG) framework specifically designed for the medical domain, called \textbf{MedGraphRAG}, aimed at enhancing Large Language Model (LLM) capabilities for generating evidence-based medical responses, thereby improving safety and reliability when handling private medical data. Graph-based RAG (GraphRAG) leverages LLMs to organize RAG data into graphs, showing strong potential for gaining holistic insights from long-form documents. However, its standard implementation is overly complex for general use and lacks the ability to generate evidence-based responses, limiting its effectiveness in the medical field. To extend the capabilities of GraphRAG to the medical domain, we propose unique Triple Graph Construction and U-Retrieval techniques over it. In our graph construction, we create a triple-linked structure that connects user documents to credible medical sources and controlled vocabularies. In the retrieval process, we propose U-Retrieval which combines Top-down Precise Retrieval with Bottom-up Response Refinement to balance global context awareness with precise indexing. These effort enable both source information retrieval and comprehensive response generation. Our approach is validated on 9 medical Q\&A benchmarks, 2 health fact-checking benchmarks, and one collected dataset testing long-form generation. The results show that MedGraphRAG consistently outperforms state-of-the-art models across all benchmarks, while also ensuring that responses include credible source documentation and definitions. Our code is released at: https://github.com/MedicineToken/Medical-Graph-RAG.
A longstanding objective in classical planning is to synthesize policies that generalize across multiple problems from the same domain. In this work, we study generalized policy search-based methods with a focus on the score function used to guide the search over policies. We demonstrate limitations of two score functions and propose a new approach that overcomes these limitations. The main idea behind our approach, Policy-Guided Planning for Generalized Policy Generation (PG3), is that a candidate policy should be used to guide planning on training problems as a mechanism for evaluating that candidate. Theoretical results in a simplified setting give conditions under which PG3 is optimal or admissible. We then study a specific instantiation of policy search where planning problems are PDDL-based and policies are lifted decision lists. Empirical results in six domains confirm that PG3 learns generalized policies more efficiently and effectively than several baselines. Code: https://github.com/ryangpeixu/pg3
Retrieval-Augmented Generation (RAG) significantly enhances the performance of large language models (LLMs) in downstream tasks by integrating external knowledge. To facilitate researchers in deploying RAG systems, various RAG toolkits have been introduced. However, many existing RAG toolkits lack support for knowledge adaptation tailored to specific application scenarios. To address this limitation, we propose UltraRAG, a RAG toolkit that automates knowledge adaptation throughout the entire workflow, from data construction and training to evaluation, while ensuring ease of use. UltraRAG features a user-friendly WebUI that streamlines the RAG process, allowing users to build and optimize systems without coding expertise. It supports multimodal input and provides comprehensive tools for managing the knowledge base. With its highly modular architecture, UltraRAG delivers an end-to-end development solution, enabling seamless knowledge adaptation across diverse user scenarios. The code, demonstration videos, and installable package for UltraRAG are publicly available at https://github.com/OpenBMB/UltraRAG.
Efficient inference of LLMs remains a crucial challenge, with two main phases: a compute-intensive prompt computation and a memory-intensive token generation. Despite existing batching and scheduling techniques, token generation phases fail to fully utilize compute resources, especially when compared to prompt computation phases. To address these challenges, we propose Splitwiser, a methodology that splits the two phases of an LLM inference request onto the same GPU, thereby reducing overhead and improving memory access and cache utilization. By eliminating the need to transfer data across devices, Splitwiser aims to minimize network-related overheads. In this report, we describe the basic structure of our proposed pipeline while sharing preliminary results and analysis. We implement our proposed multiprocessing design on two widely-used and independent LLM architectures: Huggingface and vLLM. We open-source our code for the respective implementations: 1) Huggingface (https://github.com/asad-aali/splitwiser), and 2) vLLM (https://github.com/adney11/vllm-sysml).
Large Language Models (LLMs) have unveiled remarkable capabilities in understanding and generating both natural language and code, but LLM reasoning is prone to hallucination and struggle with complex, novel scenarios, often getting stuck on partial or incorrect solutions. However, the inherent ability of Evolutionary Algorithms (EAs) to explore extensive and complex search spaces makes them particularly effective in scenarios where traditional optimization methodologies may falter. However, EAs explore a vast search space when applied to complex problems. To address the computational bottleneck of evaluating large populations, particularly crucial for complex evolutionary tasks, we introduce a highly efficient evaluation framework. This implementation maintains compatibility with existing primitive definitions, ensuring the generation of valid individuals. Using LLMs, we propose an enhanced evolutionary search strategy that enables a more focused exploration of expansive solution spaces. LLMs facilitate the generation of superior candidate solutions, as evidenced by empirical results demonstrating their efficacy in producing improved outcomes.
To process contexts with unlimited length using Large Language Models (LLMs), recent studies explore hierarchically managing the long text. Only several text fragments are taken from the external memory and passed into the temporary working memory, i.e., LLM's context window. However, existing approaches isolatedly handle the text fragments without considering their structural connections, thereby suffering limited capability on texts with intensive inter-relations, e.g., coherent stories and code repositories. This work attempts to resolve this by exploiting the fragment-level relations in external memory. First, we formulate the fragment-level relations and present several instantiations for different text types. Next, we introduce a relation-aware fragment assessment criteria upon previous independent fragment assessment. Finally, we present the fragment-connected Hierarchical Memory based LLM. We validate the benefits of involving these relations on long story understanding, repository-level code generation, and long-term chatting.
Generating realistic 3D faces is of high importance for computer graphics and computer vision applications. Generally, research on 3D face generation revolves around linear statistical models of the facial surface. Nevertheless, these models cannot represent faithfully either the facial texture or the normals of the face, which are very crucial for photo-realistic face synthesis. Recently, it was demonstrated that Generative Adversarial Networks (GANs) can be used for generating high-quality textures of faces. Nevertheless, the generation process either omits the geometry and normals, or independent processes are used to produce 3D shape information. In this paper, we present the first methodology that generates high-quality texture, shape, and normals jointly, which can be used for photo-realistic synthesis. To do so, we propose a novel GAN that can generate data from different modalities while exploiting their correlations. Furthermore, we demonstrate how we can condition the generation on the expression and create faces with various facial expressions. The qualitative results shown in this paper are compressed due to size limitations, full-resolution results and the accompanying video can be found in the supplementary documents. The code and models are available at the project page: https://github.com/barisgecer/TBGAN.
Adopting contextually appropriate, audience-tailored linguistic styles is critical to the success of user-centric language generation systems (e.g., chatbots, computer-aided writing, dialog systems). While existing approaches demonstrate textual style transfer with large volumes of parallel or non-parallel data, we argue that grounding style on audience-independent external factors is innately limiting for two reasons. First, it is difficult to collect large volumes of audience-specific stylistic data. Second, some stylistic objectives (e.g., persuasiveness, memorability, empathy) are hard to define without audience feedback. In this paper, we propose the novel task of style infusion - infusing the stylistic preferences of audiences in pretrained language generation models. Since humans are better at pairwise comparisons than direct scoring - i.e., is Sample-A more persuasive/polite/empathic than Sample-B - we leverage limited pairwise human judgments to bootstrap a style analysis model and augment our seed set of judgments. We then infuse the learned textual style in a GPT-2 based text generator while balancing fluency and style adoption. With quantitative and qualitative assessments, we show that our infusion approach can generate compelling stylized examples with generic text prompts. The code and data are accessible at https://github.com/CrowdDynamicsLab/StyleInfusion.