Small molecules, crystals, and proteins all reduce to atoms in 3D space, yet their generative pipelines remain fragmented across domains, each with its Small molecules, crystals, and proteins all reduce to atoms in 3D space, yet their generative pipelines remain fragmented across domains, each with its own graph, equivariant, or frame-based architecture. Cross-domain training would mitigate per-domain data scarcity, but direct generation in 3D coordinate space cannot easily handle the heterogeneous structural priors of all three domains, and no prior latent autoencoder is simultaneously lossless and architecturally general across all three. We introduce SinAE, a single-architecture flow-matching autoencoder for molecules, crystals, and proteins, with vanilla Transformer encoder and decoder and no equivariant, graph, or domain-specific operators. Rather than requiring the encoder to capture fine-grained geometry, SinAE shifts the reconstruction burden into an iterative flow-matching decoder, achieving near-lossless reconstruction across domains and reducing reconstruction errors by orders of magnitude relative to prior latent baselines. The same per-token latent supports a standard Diffusion Transformer prior that reaches strong performance on molecular, crystal, and protein generation benchmarks. Joint molecule--crystal training strictly improves both domains, providing direct evidence of cross-domain transfer through a shared atomic latent. Code is available at https://github.com/BlueWhaleLab/SinAE .
Reinforcement Learning with Verifiable Rewards (RLVR) makes Multimodal Large Language Models more accurate, but the gains are brittle: simply paraphrasing a question or changing the prompt template can degrade them, which challenges reliable deployment in high-stakes scenarios like medical VQA. We trace this to two issues of the standard RL objective. First, the binary verifier conflates format with content, so the reward signal cannot tell a wrong answer apart from a misformatted one. Second, the training distribution covers only a thin slice of the real-world prompts that the model might meet at deployment, so policies that perform well on the training distribution can behave differently under unseen prompts during test. Both failures call for a robust post-training method that helps the policy cover a broader distribution of semantically equivalent prompts, and we identify two measures that help achieve this objective: separating format from semantics in the reward, and applying policy invariance across perturbed prompts with equivalent semantics. We therefore propose Prompt-Invariant RLVR (PIRL), consisting of a dynamic trinary reward and a consistency regularizer based on an embedding-space adversary. Under stress testing, PIRL's average accuracy on benchmarks drops by only $\le 1\%$, where GRPO drops ~3%. On dynamic evaluation, PIRL also achieves the smallest performance drop.
Hallucination remains a persistent challenge for Multimodal Large Language Models (MLLMs), severely limiting their reliability in high-stakes applications. Existing evaluations, predominantly based on static benchmarks, suffer from narrow taxonomical coverage and rapid performance saturation, failing to reflect model robustness in evolving real-world scenarios. To bridge this gap, we present a systematic evaluation framework integrating a comprehensive benchmark with self-evolving stress testing. First, we introduce UniHall, a fine-grained dataset grounded in a unified taxonomy spanning Object, Instruction, and Knowledge dimensions. Second, to address benchmark saturation, we propose Self-Adaptive Multimodal Fuzzing (SAMF), a self-adaptive framework that employs evolutionary mutation strategies to explore the boundaries of model hallucinations. Crucially, to ensure reliable assessment of dynamic inputs, SAMF incorporates a structured metric suite driven by an ensemble of multi-modal oracles. Our extensive experiments reveal that state-of-the-art MLLMs exhibit significant performance degradation under fuzzing compared to conventional settings, exposing a dissociation between reasoning capabilities and factual grounding. Furthermore, we identify a helpfulness-hallucination trade-off, where reinforcement learning alignment inadvertently exacerbates sycophancy in instruction-following tasks. The framework, code and benchmark are available at https://github.com/LanceZPF/EvalHall.
Large language models (LLMs) are increasingly used to assess depression in counseling conversations, where psychology evidence suggests that tracking change across sessions matters more than any single score. However, existing dialogue benchmarks score each session on its own, and an accurate score for every session does not guarantee that a method follows the changes between sessions. We introduce LongCounsel-8, a benchmark for tracking depression across counseling sessions. Its systematic pipeline takes client profiles from real counseling cases, depression scores from real longitudinal data, and turn length and form from real counseling dialogues, yielding 7,749 five-session trajectories from three LLMs. Every session is generated to express a preset score on the PHQ-8, a standard eight-symptom depression questionnaire. Validation shows that the labels are self-consistent and the dialogues close to real counseling. Following clinical research on treatment monitoring, we propose a trend-based evaluation protocol reflecting real-world tracking needs: changes between sessions, crossings of the screening cutoff, trajectory types, and symptom-level changes. Extensive experiments show all five existing methods tested fall short in tracking trends: none estimates changes better than a no-change baseline, at most 40% of cutoff crossings are detected, and adding earlier sessions lowers change error but causes more missed improvements.
Effective and efficient task planning is essential for mobile robots, especially in applications like warehouse retrieval and environmental monitoring. These tasks often involve selecting one location from each of several target clusters, forming a Generalized Traveling Salesman Problem (GTSP) that remains challenging to solve both accurately and efficiently. To address this, we propose a Multimodal Fused Learning (MMFL) framework that leverages both graph and image-based representations to capture complementary aspects of the problem, and learns a policy capable of generating high-quality task planning schemes in real time. Specifically, we first introduce a coordinate-based image builder that transforms GTSP instances into spatially informative representations. We then design an adaptive resolution scaling strategy to enhance adaptability across different problem scales, and develop a multimodal fusion module with dedicated bottlenecks that enables effective integration of geometric and spatial features. Extensive experiments show that our MMFL approach significantly outperforms state-of-the-art methods across various GTSP instances while maintaining the computational efficiency required for real-time robotic applications. Physical robot tests further validate its practical effectiveness in real-world scenarios.
Recent deep reinforcement learning methods have achieved remarkable success in solving multi-objective combinatorial optimization problems (MOCOPs) by decomposing them into multiple subproblems, each associated with a specific weight vector. However, these methods typically treat all subproblems equally and solve them using a single model, hindering the effective exploration of the solution space and thus leading to suboptimal performance. To overcome the limitation, we propose POCCO, a novel plug-and-play framework that enables adaptive selection of model structures for subproblems, which are subsequently optimized based on preference signals rather than explicit reward values. Specifically, we design a conditional computation block that routes subproblems to specialized neural architectures. Moreover, we propose a preference-driven optimization algorithm that learns pairwise preferences between winning and losing solutions. We evaluate the efficacy and versatility of POCCO by applying it to two state-of-the-art neural methods for MOCOPs. Experimental results across four classic MOCOP benchmarks demonstrate its significant superiority and strong generalization.
Reasoning is a fundamental cognitive process that enables logical inference, problem-solving, and decision-making. With the rapid advancement of large language models (LLMs), reasoning has emerged as a key capability that distinguishes advanced AI systems from conventional models that empower chatbots. In this survey, we categorize existing methods along two orthogonal dimensions: (1) Regimes, which define the stage at which reasoning is achieved (either at inference time or through dedicated training); and (2) Architectures, which determine the components involved in the reasoning process, distinguishing between standalone LLMs and agentic compound systems that incorporate external tools, and multi-agent collaborations. Within each dimension, we analyze two key perspectives: (1) Input level, which focuses on techniques that construct high-quality prompts that the LLM condition on; and (2) Output level, which methods that refine multiple sampled candidates to enhance reasoning quality. This categorization provides a systematic understanding of the evolving landscape of LLM reasoning, highlighting emerging trends such as the shift from inference-scaling to learning-to-reason (e.g., DeepSeek-R1), and the transition to agentic workflows (e.g., OpenAI Deep Research, Manus Agent). Additionally, we cover a broad spectrum of learning algorithms, from supervised fine-tuning to reinforcement learning such as PPO and GRPO, and the training of reasoners and verifiers. We also examine key designs of agentic workflows, from established patterns like generator-evaluator and LLM debate to recent innovations. ...
Visual grounding associates textual descriptions with objects in an image. Conventional methods target third-person image inputs and named object queries. In applications such as AI assistants, the perspective shifts -- inputs are egocentric, and objects may be referred to implicitly through needs and intentions. To bridge this gap, we introduce EgoIntention, the first dataset for egocentric visual intention grounding. EgoIntention challenges multimodal LLMs to 1) understand and ignore unintended contextual objects and 2) reason about uncommon object functionalities. Benchmark results show that current models misidentify context objects and lack affordance understanding in egocentric views. We also propose Reason-to-Ground (RoG) instruction tuning; it enables hybrid training with normal descriptions and egocentric intentions with a chained intention reasoning and object grounding mechanism. RoG significantly outperforms naive finetuning and hybrid training on EgoIntention, while maintaining or slightly improving naive description grounding. This advancement enables unified visual grounding for egocentric and exocentric visual inputs while handling explicit object queries and implicit human intentions.
Bayesian optimization (BO) is an effective technique for black-box optimization. However, its applicability is typically limited to moderate-budget problems due to the cubic complexity in computing the Gaussian process (GP) surrogate model. In large-budget scenarios, directly employing the standard GP model faces significant challenges in computational time and resource requirements. In this paper, we propose a novel approach, gradient-based sample selection Bayesian Optimization (GSSBO), to enhance the computational efficiency of BO. The GP model is constructed on a selected set of samples instead of the whole dataset. These samples are selected by leveraging gradient information to maintain diversity and representation. We provide a theoretical analysis of the gradient-based sample selection strategy and obtain explicit sublinear regret bounds for our proposed framework. Extensive experiments on synthetic and real-world tasks demonstrate that our approach significantly reduces the computational cost of GP fitting in BO while maintaining optimization performance comparable to baseline methods.
Most pruning methods concentrate on unimportant filters of neural networks. However, they face the loss of statistical information due to a lack of consideration for class-wise data. In this paper, from the perspective of leveraging precise class-wise information for model pruning, we utilize structured lasso with guidance from Information Bottleneck theory. Our approach ensures that statistical information is retained during the pruning process. With these techniques, we introduce two innovative adaptive network pruning schemes: sparse graph-structured lasso pruning with Information Bottleneck (\textbf{sGLP-IB}) and sparse tree-guided lasso pruning with Information Bottleneck (\textbf{sTLP-IB}). The key aspect is pruning model filters using sGLP-IB and sTLP-IB to better capture class-wise relatedness. Compared to multiple state-of-the-art methods, our approaches demonstrate superior performance across three datasets and six model architectures in extensive experiments. For instance, using the VGG16 model on the CIFAR-10 dataset, we achieve a parameter reduction of 85%, a decrease in FLOPs by 61%, and maintain an accuracy of 94.10% (0.14% higher than the original model); we reduce the parameters by 55% with the accuracy at 76.12% using the ResNet architecture on ImageNet (only drops 0.03%). In summary, we successfully reduce model size and computational resource usage while maintaining accuracy. Our codes are at https://anonymous.4open.science/r/IJCAI-8104.
Trajectory similarity is fundamental to many spatio-temporal data mining applications. Recent studies propose deep learning models to approximate conventional trajectory similarity measures, exploiting their fast inference time once trained. Although efficient inference has been reported, challenges remain in similarity approximation accuracy due to difficulties in trajectory granularity modeling and in exploiting similarity signals in the training data. To fill this gap, we propose TSMini, a highly effective trajectory similarity model with a sub-view modeling mechanism capable of learning multi-granularity trajectory patterns and a k nearest neighbor-based loss that guides TSMini to learn not only absolute similarity values between trajectories but also their relative similarity ranks. Together, these two innovations enable highly accurate trajectory similarity approximation. Experiments show that TSMini can outperform the state-of-the-art models by 22% in accuracy on average when learning trajectory similarity measures.
Mixture-of-Experts (MoE) models, though highly effective for various machine learning tasks, face significant deployment challenges on memory-constrained devices. While GPUs offer fast inference, their limited memory compared to CPUs means not all experts can be stored on the GPU simultaneously, necessitating frequent, costly data transfers from CPU memory, often negating GPU speed advantages. To address this, we present DAOP, an on-device MoE inference engine to optimize parallel GPU-CPU execution. DAOP dynamically allocates experts between CPU and GPU based on per-sequence activation patterns, and selectively pre-calculates predicted experts on CPUs to minimize transfer latency. This approach enables efficient resource utilization across various expert cache ratios while maintaining model accuracy through a novel graceful degradation mechanism. Comprehensive evaluations across various datasets show that DAOP outperforms traditional expert caching and prefetching methods by up to 8.20x and offloading techniques by 1.35x while maintaining accuracy.
The fast development of location-based social networks (LBSNs) has led to significant changes in society, resulting in popular studies of using LBSN data for socioeconomic prediction, e.g., regional population and commercial activity estimation. Existing studies design various graphs to model heterogeneous LBSN data, and further apply graph representation learning methods for socioeconomic prediction. However, these approaches heavily rely on heuristic ideas and expertise to extract task-relevant knowledge from diverse data, which may not be optimal for specific tasks. Additionally, they tend to overlook the inherent relationships between different indicators, limiting the prediction accuracy. Motivated by the remarkable abilities of large language models (LLMs) in commonsense reasoning, embedding, and multi-agent collaboration, in this work, we synergize LLM agents and knowledge graph for socioeconomic prediction. We first construct a location-based knowledge graph (LBKG) to integrate multi-sourced LBSN data. Then we leverage the reasoning power of LLM agent to identify relevant meta-paths in the LBKG for each type of socioeconomic prediction task, and design a semantic-guided attention module for knowledge fusion with meta-paths. Moreover, we introduce a cross-task communication mechanism to further enhance performance by enabling knowledge sharing across tasks at both LLM agent and KG levels. On the one hand, the LLM agents for different tasks collaborate to generate more diverse and comprehensive meta-paths. On the other hand, the embeddings from different tasks are adaptively merged for better socioeconomic prediction. Experiments on two datasets demonstrate the effectiveness of the synergistic design between LLM and KG, providing insights for information sharing across socioeconomic prediction tasks.
Many spatial models exhibit locality structures that effectively reduce their intrinsic dimensionality, enabling efficient approximation and sampling of high-dimensional distributions. However, existing approximation techniques mainly focus on joint distributions, and do not guarantee accuracy for low-dimensional marginals. By leveraging the locality structures, we establish a dimension independent uniform error bound for the marginals of approximate distributions. Inspired by the Stein's method, we introduce a novel $\delta$-locality condition that quantifies the locality in distributions, and link it to the structural assumptions such as the sparse graphical models. The theoretical guarantee motivates the localization of existing sampling methods, as we illustrate through the localized likelihood-informed subspace method and localized score matching. We show that by leveraging the locality structure, these methods greatly reduce the sample complexity and computational cost via localized and parallel implementations.
Spiking neural networks (SNNs) are generally regarded as more energy-efficient because they do not use multiplications. However, most SNN works only consider the counting of additions to evaluate energy consumption, neglecting other overheads such as memory accesses and data movement operations. This oversight can lead to a misleading perception of efficiency, especially when state-of-the-art SNN accelerators operate with very small time window sizes. In this paper, we present a detailed comparison of the energy consumption of artificial neural networks (ANNs) and SNNs from a hardware perspective. We provide accurate formulas for energy consumption based on classical multi-level memory hierarchy architectures, commonly used neuromorphic dataflow architectures, and our proposed improved spatial-dataflow architecture. Our research demonstrates that to achieve comparable accuracy and greater energy efficiency than ANNs, SNNs require strict limitations on both time window size T and sparsity s. For instance, with the VGG16 model and a fixed T of 6, the neuron sparsity rate must exceed 93% to ensure energy efficiency across most architectures. Inspired by our findings, we explore strategies to enhance energy efficiency by increasing sparsity. We introduce two regularization terms during training that constrain weights and activations, effectively boosting the sparsity rate. Our experiments on the CIFAR-10 dataset, using T of 6, show that our SNNs consume 69% of the energy used by optimized ANNs on spatial-dataflow architectures, while maintaining an SNN accuracy of 94.18%. This framework, developed using PyTorch, is publicly available for use and further research.
Video classification systems based on Deep Neural Networks (DNNs) have demonstrated excellent performance in accurately verifying video content. However, recent studies have shown that DNNs are highly vulnerable to adversarial examples. Therefore, a deep understanding of adversarial attacks can better respond to emergency situations. In order to improve attack performance, many style-transfer-based attacks and patch-based attacks have been proposed. However, the global perturbation of the former will bring unnatural global color, while the latter is difficult to achieve success in targeted attacks due to the limited perturbation space. Moreover, compared to a plethora of methods targeting image classifiers, video adversarial attacks are still not that popular. Therefore, to generate adversarial examples with a low budget and to provide them with a higher verisimilitude, we propose a novel black-box video attack framework, called Stylized Logo Attack (SLA). SLA is conducted through three steps. The first step involves building a style references set for logos, which can not only make the generated examples more natural, but also carry more target class features in the targeted attacks. Then, reinforcement learning (RL) is employed to determine the style reference and position parameters of the logo within the video, which ensures that the stylized logo is placed in the video with optimal attributes. Finally, perturbation optimization is designed to optimize perturbations to improve the fooling rate in a step-by-step manner. Sufficient experimental results indicate that, SLA can achieve better performance than state-of-the-art methods and still maintain good deception effects when facing various defense methods.
Large language models (LLMs) are trained on extensive text corpora, which inevitably include biased information. Although techniques such as Affective Alignment can mitigate some negative impacts of these biases, existing prompt-based attack methods can still extract these biases from the model's weights. Moreover, these biases frequently appear subtly when LLMs are prompted to perform identical tasks across different demographic groups, thereby camouflaging their presence. To address this issue, we have formally defined the implicit bias problem and developed an innovative framework for bias removal based on Bayesian theory, Bayesian-Theory based Bias Removal (BTBR). BTBR employs likelihood ratio screening to pinpoint data entries within publicly accessible biased datasets that represent biases inadvertently incorporated during the LLM training phase. It then automatically constructs relevant knowledge triples and expunges bias information from LLMs using model editing techniques. Through extensive experimentation, we have confirmed the presence of the implicit bias problem in LLMs and demonstrated the effectiveness of our BTBR approach.
Large language models (LLMs) are widely used in decision-making, but their reliability, especially in critical tasks like healthcare, is not well-established. Therefore, understanding how LLMs reason and make decisions is crucial for their safe deployment. This paper investigates how the uncertainty of responses generated by LLMs relates to the information provided in the input prompt. Leveraging the insight that LLMs learn to infer latent concepts during pretraining, we propose a prompt-response concept model that explains how LLMs generate responses and helps understand the relationship between prompts and response uncertainty. We show that the uncertainty decreases as the prompt's informativeness increases, similar to epistemic uncertainty. Our detailed experimental results on real datasets validate our proposed model.
Joint consideration of scheduling and adaptive parallelism offers great opportunities for improving the training efficiency of large models on heterogeneous GPU clusters. However, integrating adaptive parallelism into a cluster scheduler expands the cluster scheduling space. The new space is the product of the original scheduling space and the parallelism exploration space of adaptive parallelism (also a product of pipeline, data, and tensor parallelism). The exponentially enlarged scheduling space and ever-changing optimal parallelism plan from adaptive parallelism together result in the contradiction between low-overhead and accurate performance data acquisition for efficient cluster scheduling. This paper presents Crius, a training system for efficiently scheduling multiple large models with adaptive parallelism in a heterogeneous cluster. Crius proposes a novel scheduling granularity called Cell. It represents a job with deterministic resources and pipeline stages. The exploration space of Cell is shrunk to the product of only data and tensor parallelism, thus exposing the potential for accurate and low-overhead performance estimation. Crius then accurately estimates Cells and efficiently schedules training jobs. When a Cell is selected as a scheduling choice, its represented job runs with the optimal parallelism plan explored. Experimental results show that Crius reduces job completion time by up to 48.9% and schedules large models with up to 1.49x cluster throughput improvement.
We introduce a novel extension of the canonical multi-armed bandit problem that incorporates an additional strategic element: abstention. In this enhanced framework, the agent is not only tasked with selecting an arm at each time step, but also has the option to abstain from accepting the stochastic instantaneous reward before observing it. When opting for abstention, the agent either suffers a fixed regret or gains a guaranteed reward. Given this added layer of complexity, we ask whether we can develop efficient algorithms that are both asymptotically and minimax optimal. We answer this question affirmatively by designing and analyzing algorithms whose regrets meet their corresponding information-theoretic lower bounds. Our results offer valuable quantitative insights into the benefits of the abstention option, laying the groundwork for further exploration in other online decision-making problems with such an option. Numerical results further corroborate our theoretical findings.