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arXiv:2502.12012v2 Announce Type: replace-cross
Abstract: Variational quantum algorithms, such as the Recursive Quantum Approximate Optimization Algorithm (RQAOA), have become increasingly popular, offering promising avenues for employing Noisy Intermediate-Scale Quantum devices to address challenging combinatorial optimization tasks like the maximum cut problem. In this study, we utilize an evolutionary algorithm equipped with a unique fitness function. This approach targets hard maximum cut instances within the latent space of a Graph Autoencoder, identifying those that pose significant challenges or are particularly tractable for RQAOA, in contrast to the classic Goemans and Williamson algorithm. Our findings not only delineate the distinct capabilities and limitations of each algorithm but also expand our understanding of RQAOA's operational limits. Furthermore, the diverse set of graphs we have generated serves as a crucial benchmarking asset, emphasizing the need for more advanced algorithms to tackle combinatorial optimization challenges. Additionally, our results pave the way for new avenues in graph generation research, offering exciting opportunities for future explorations.
arXiv:2504.11354v1 Announce Type: new
Abstract: We introduce Kimina-Prover Preview, a large language model that pioneers a novel reasoning-driven exploration paradigm for formal theorem proving, as showcased in this preview release. Trained with a large-scale reinforcement learning pipeline from Qwen2.5-72B, Kimina-Prover demonstrates strong performance in Lean 4 proof generation by employing a structured reasoning pattern we term \textit{formal reasoning pattern}. This approach allows the model to emulate human problem-solving strategies in Lean, iteratively generating and refining proof steps. Kimina-Prover sets a new state-of-the-art on the miniF2F benchmark, reaching 80.7% with pass@8192. Beyond improved benchmark performance, our work yields several key insights: (1) Kimina-Prover exhibits high sample efficiency, delivering strong results even with minimal sampling (pass@1) and scaling effectively with computational budget, stemming from its unique reasoning pattern and RL training; (2) we demonstrate clear performance scaling with model size, a trend previously unobserved for neural theorem provers in formal mathematics; (3) the learned reasoning style, distinct from traditional search algorithms, shows potential to bridge the gap between formal verification and informal mathematical intuition. We open source distilled versions with 1.5B and 7B parameters of Kimina-Prove
arXiv:2504.10982v1 Announce Type: cross
Abstract: 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.
arXiv:2504.11197v1 Announce Type: cross
Abstract: Small language models (SLMs) support efficient deployments on resource-constrained edge devices, but their limited capacity compromises inference performance. Retrieval-augmented generation (RAG) is a promising solution to enhance model performance by integrating external databases, without requiring intensive on-device model retraining. However, large-scale public databases and user-specific private contextual documents are typically located on the cloud and the device separately, while existing RAG implementations are primarily centralized. To bridge this gap, we propose DRAGON, a distributed RAG framework to enhance on-device SLMs through both general and personal knowledge without the risk of leaking document privacy. Specifically, DRAGON decomposes multi-document RAG into multiple parallel token generation processes performed independently and locally on the cloud and the device, and employs a newly designed Speculative Aggregation, a dual-side speculative algorithm to avoid frequent output synchronization between the cloud and device. A new scheduling algorithm is further introduced to identify the optimal aggregation side based on real-time network conditions. Evaluations on real-world hardware testbed demonstrate a significant performance improvement of DRAGON-up to 1.9x greater gains over standalone SLM compared to the centralized RAG, substantial reduction in per-token latency, and negligible Time to First Token (TTFT) overhead.
arXiv:2504.03784v3 Announce Type: replace-cross
Abstract: Reinforcement learning from human feedback (RLHF) has emerged as a key technique for aligning the output of large language models (LLMs) with human preferences. To learn the reward function, most existing RLHF algorithms use the Bradley-Terry model, which relies on assumptions about human preferences that may not reflect the complexity and variability of real-world judgments. In this paper, we propose a robust algorithm to enhance the performance of existing approaches under such reward model misspecifications. Theoretically, our algorithm reduces the variance of reward and policy estimators, leading to improved regret bounds. Empirical evaluations on LLM benchmark datasets demonstrate that the proposed algorithm consistently outperforms existing methods, with 77-81% of responses being favored over baselines on the Anthropic Helpful and Harmless dataset.
arXiv:2504.10498v1 Announce Type: cross
Abstract: The performance of large language models (LLMs) in Q&A task increased substantially through Retrieval-Augmented Generation (RAG) which brings in external knowledge. However, the main difficulty lies in balancing the inherent self-knowledge of LLMs with external information retrieval (IR). The current threshold-based methods apply one-dimensional static mechanisms with single criterion. As a result, their IR decisions might be irrelevant to the LLMs' response under difficult queries. To alleviate this problem, we propose Cognitive Convection of Self-Knowledge (CCSK). Different from traditional methods that maintain single fixed IR activation criteria, CCSK implements a dynamic joint decision process via a Siamese Network module and a Response Quality Model. The Siamese Network calculates the cosine similarity between the current query and the historical queries. The Response Quality Model evaluates the responses of LLMs through LightGBM. The final decision of the CCSK is derived from the outputs of the two modules, as well as text features fused using a multi-head attention mechanism. Extensive experiments on real-world datasets show that CCSK significantly enhances the model's effectiveness in information retrieval.
arXiv:2504.10817v1 Announce Type: cross
Abstract: Federated Learning (FL) has emerged as an effective solution for multi-institutional collaborations without sharing patient data, offering a range of methods tailored for diverse applications. However, real-world medical datasets are often multimodal, and computational resources are limited, posing significant challenges for existing FL approaches. Recognizing these limitations, we developed the Federated Healthcare Benchmark(FHBench), a benchmark specifically designed from datasets derived from real-world healthcare applications. FHBench encompasses critical diagnostic tasks across domains such as the nervous, cardiovascular, and respiratory systems and general pathology, providing comprehensive support for multimodal healthcare evaluations and filling a significant gap in existing benchmarks. Building on FHBench, we introduced Efficient Personalized Federated Learning with Adaptive LoRA(EPFL), a personalized FL framework that demonstrates superior efficiency and effectiveness across various healthcare modalities. Our results highlight the robustness of FHBench as a benchmarking tool and the potential of EPFL as an innovative approach to advancing healthcare-focused FL, addressing key limitations of existing methods.
arXiv:2504.11320v1 Announce Type: cross
Abstract: Large Language Models (LLMs) are indispensable in today's applications, but their inference procedure -- generating responses by processing text in segments and using a memory-heavy Key-Value (KV) cache -- demands significant computational resources, particularly under memory constraints. This paper formulates LLM inference optimization as a multi-stage online scheduling problem where sequential prompt arrivals and KV cache growth render conventional scheduling ineffective. We develop a fluid dynamics approximation to provide a tractable benchmark that guides algorithm design. Building on this, we propose the Waiting for Accumulated Inference Threshold (WAIT) algorithm, which uses multiple thresholds to schedule incoming prompts optimally when output lengths are known, and extend it to Nested WAIT for cases with unknown output lengths. Theoretical analysis shows that both algorithms achieve near-optimal performance against the fluid benchmark in heavy traffic conditions, balancing throughput, latency, and Time to First Token (TTFT). Experiments with the Llama-7B model on an A100 GPU using both synthetic and real-world datasets demonstrate improved throughput and reduced latency relative to established baselines like vLLM and Sarathi. This work bridges operations research and machine learning, offering a rigorous framework for the efficient deployment of LLMs under memory constraints.
arXiv:2504.10961v1 Announce Type: cross
Abstract: As generative AI transforms educational feedback practices, understanding students' perceptions of different feedback providers becomes crucial for effective implementation. This study addresses a critical gap by comparing undergraduate students' trust in AI-generated, human-created, and human-AI co-produced feedback, informing how institutions can adapt feedback practices in this new era. Through a within-subject experiment with 91 participants, we investigated factors predicting students' ability to distinguish between feedback types, perception of feedback quality, and potential biases to AI involvement. Findings revealed that students generally preferred AI and co-produced feedback over human feedback in terms of perceived usefulness and objectivity. Only AI feedback suffered a decline in perceived genuineness when feedback sources were revealed, while co-produced feedback maintained its positive perception. Educational AI experience improved students' ability to identify AI feedback and increased their trust in all feedback types, while general AI experience decreased perceived usefulness and credibility. Male students consistently rated all feedback types as less valuable than their female and non-binary counterparts. These insights inform evidence-based guidelines for integrating AI into higher education feedback systems while addressing trust concerns and fostering AI literacy among students.
arXiv:2306.09746v2 Announce Type: replace-cross
Abstract: Temporal-difference (TD) learning is widely regarded as one of the most popular algorithms in reinforcement learning (RL). Despite its widespread use, it has only been recently that researchers have begun to actively study its finite time behavior, including the finite time bound on mean squared error and sample complexity. On the empirical side, experience replay has been a key ingredient in the success of deep RL algorithms, but its theoretical effects on RL have yet to be fully understood. In this paper, we present a simple decomposition of the Markovian noise terms and provide finite-time error bounds for TD-learning with experience replay. Specifically, under the Markovian observation model, we demonstrate that for both the averaged iterate and final iterate cases, the error term induced by a constant step-size can be effectively controlled by the size of the replay buffer and the mini-batch sampled from the experience replay buffer.
arXiv:2406.17807v5 Announce Type: replace-cross
Abstract: Recent advancements in large language models (LLMs) have unlocked the potential for generating high-quality game commentary. However, producing insightful and engaging commentary for complex games with incomplete information remains a significant challenge. In this paper, we introduce a novel commentary method that combine Reinforcement Learning (RL) and LLMs, tailored specifically for the Chinese card game \textit{Guandan}. Our system leverages RL to generate intricate card-playing scenarios and employs LLMs to generate corresponding commentary text, effectively emulating the strategic analysis and narrative prowess of professional commentators. The framework comprises a state commentary guide, a Theory of Mind (ToM)-based strategy analyzer, and a style retrieval module, which seamlessly collaborate to deliver detailed and context-relevant game commentary in the Chinese language environment. We empower LLMs with ToM capabilities and refine both retrieval and information filtering mechanisms. This facilitates the generation of personalized commentary content. Our experimental results showcase the substantial enhancement in performance achieved by the proposed commentary framework when applied to open-source LLMs, surpassing the performance of GPT-4 across multiple evaluation metrics.
arXiv:2412.09353v2 Announce Type: replace-cross
Abstract: Recent work has empirically shown that Vision-Language Models (VLMs) struggle to fully understand the compositional properties of the human language, usually modeling an image caption as a "bag of words". As a result, they perform poorly on compositional tasks, which require a deeper understanding of the different entities of a sentence (subject, verb, etc.) jointly with their mutual relationships in order to be solved. In this paper, we model the dependency relations among textual and visual tokens using a Causal Graphical Model (CGM), built using a dependency parser, and we train a decoder conditioned by the VLM visual encoder. Differently from standard autoregressive or parallel predictions, our decoder's generative process is partially-ordered following the CGM structure. This structure encourages the decoder to learn only the main causal dependencies in a sentence discarding spurious correlations. Using extensive experiments on five compositional benchmarks, we show that our method significantly outperforms all the state-of-the-art compositional approaches by a large margin, and it also improves over methods trained using much larger datasets.
arXiv:2412.21051v2 Announce Type: replace-cross
Abstract: The rapid evolution of cloud computing technologies and the increasing number of cloud applications have provided a large number of benefits in daily lives. However, the diversity and complexity of different components pose a significant challenge to cloud security, especially when dealing with sophisticated and advanced cyberattacks. Recent advancements in generative foundation models (GFMs), particularly in the large language models (LLMs), offer promising solutions for security intelligence. By exploiting the powerful abilities in language understanding, data analysis, task inference, action planning, and code generation, we present LLM-PD, a novel proactive defense architecture that defeats various threats in a proactive manner. LLM-PD can efficiently make a decision through comprehensive data analysis and sequential reasoning, as well as dynamically creating and deploying actionable defense mechanisms on the target cloud. Furthermore, it can flexibly self-evolve based on experience learned from previous interactions and adapt to new attack scenarios without additional training. The experimental results demonstrate its remarkable ability in terms of defense effectiveness and efficiency, particularly highlighting an outstanding success rate when compared with other existing methods.
arXiv:2504.10677v1 Announce Type: cross
Abstract: In this paper, we present a multi-agent reinforcement learning (MARL) framework for optimizing tissue repair processes using engineered biological agents. Our approach integrates: (1) stochastic reaction-diffusion systems modeling molecular signaling, (2) neural-like electrochemical communication with Hebbian plasticity, and (3) a biologically informed reward function combining chemical gradient tracking, neural synchronization, and robust penalties. A curriculum learning scheme guides the agent through progressively complex repair scenarios. In silico experiments demonstrate emergent repair strategies, including dynamic secretion control and spatial coordination.
arXiv:2504.11386v1 Announce Type: cross
Abstract: Temporal Graph Networks (TGNs) have demonstrated significant success in dynamic graph tasks such as link prediction and node classification. Both tasks comprise transductive settings, where the model predicts links among known nodes, and in inductive settings, where it generalises learned patterns to previously unseen nodes. Existing TGN designs face a dilemma under these dual scenarios. Anonymous TGNs, which rely solely on temporal and structural information, offer strong inductive generalisation but struggle to distinguish known nodes. In contrast, non-anonymous TGNs leverage node features to excel in transductive tasks yet fail to adapt to new nodes. To address this challenge, we propose Trajectory Encoding TGN (TETGN). Our approach introduces automatically expandable node identifiers (IDs) as learnable temporal positional features and performs message passing over these IDs to capture each node's historical context. By integrating this trajectory-aware module with a standard TGN using multi-head attention, TETGN effectively balances transductive accuracy with inductive generalisation. Experimental results on three real-world datasets show that TETGN significantly outperforms strong baselines on both link prediction and node classification tasks, demonstrating its ability to unify the advantages of anonymous and non-anonymous models for dynamic graph learning.
arXiv:2309.06774v2 Announce Type: replace-cross
Abstract: Although deep learning (DL) has led to several breakthroughs in many disciplines, the fundamental understanding on why and how DL is empirically successful remains elusive. To attack this fundamental problem and unravel the mysteries behind DL's empirical successes, significant innovations toward a unified theory of DL have been made. Although these innovations encompass nearly fundamental advances in optimization, generalization, and approximation, no work has quantified the testing performance of a DL-based algorithm employed to solve a pattern classification problem. To overcome this fundamental challenge in part, this paper exposes the fundamental testing performance limits of DL-based binary classifiers trained with hinge loss. For binary classifiers that are based on deep rectified linear unit (ReLU) feedforward neural networks (FNNs) and deep FNNs with ReLU and Tanh activation, we derive their respective novel asymptotic testing performance limits, which are validated by extensive computer experiments.
arXiv:2504.10917v1 Announce Type: cross
Abstract: Recent advancements in large-scale pre-training have shown the potential to learn generalizable representations for downstream tasks. In the graph domain, however, capturing and transferring structural information across different graph domains remains challenging, primarily due to the inherent differences in topological patterns across various contexts. Additionally, most existing models struggle to capture the complexity of rich graph structures, leading to inadequate exploration of the embedding space. To address these challenges, we propose GFSE, a universal graph structural encoder designed to capture transferable structural patterns across diverse domains such as molecular graphs, social networks, and citation networks. GFSE is the first cross-domain graph structural encoder pre-trained with multiple self-supervised learning objectives. Built on a Graph Transformer, GFSE incorporates attention mechanisms informed by graph inductive bias, enabling it to encode intricate multi-level and fine-grained topological features. The pre-trained GFSE produces generic and theoretically expressive positional and structural encoding for graphs, which can be seamlessly integrated with various downstream graph feature encoders, including graph neural networks for vectorized features and Large Language Models for text-attributed graphs. Comprehensive experiments on synthetic and real-world datasets demonstrate GFSE's capability to significantly enhance the model's performance while requiring substantially less task-specific fine-tuning. Notably, GFSE achieves state-of-the-art performance in 81.6% evaluated cases, spanning diverse graph models and datasets, highlighting its potential as a powerful and versatile encoder for graph-structured data.
arXiv:2504.10514v1 Announce Type: cross
Abstract: Color plays an important role in human perception and usually provides critical clues in visual reasoning. However, it is unclear whether and how vision-language models (VLMs) can perceive, understand, and leverage color as humans. This paper introduces ColorBench, an innovative benchmark meticulously crafted to assess the capabilities of VLMs in color understanding, including color perception, reasoning, and robustness. By curating a suite of diverse test scenarios, with grounding in real applications, ColorBench evaluates how these models perceive colors, infer meanings from color-based cues, and maintain consistent performance under varying color transformations. Through an extensive evaluation of 32 VLMs with varying language models and vision encoders, our paper reveals some undiscovered findings: (i) The scaling law (larger models are better) still holds on ColorBench, while the language model plays a more important role than the vision encoder. (ii) However, the performance gaps across models are relatively small, indicating that color understanding has been largely neglected by existing VLMs. (iii) CoT reasoning improves color understanding accuracies and robustness, though they are vision-centric tasks. (iv) Color clues are indeed leveraged by VLMs on ColorBench but they can also mislead models in some tasks. These findings highlight the critical limitations of current VLMs and underscore the need to enhance color comprehension. Our ColorBenchcan serve as a foundational tool for advancing the study of human-level color understanding of multimodal AI.
arXiv:2504.10527v1 Announce Type: new
Abstract: Artificial Intelligence (AI) has become essential for analyzing complex data and solving highly-challenging tasks. It is being applied across numerous disciplines beyond computer science, including Food Engineering, where there is a growing demand for accurate and trustworthy predictions to meet stringent food quality standards. However, this requires increasingly complex AI models, raising reliability concerns. In response, eXplainable AI (XAI) has emerged to provide insights into AI decision-making, aiding model interpretation by developers and users. Nevertheless, XAI remains underutilized in Food Engineering, limiting model reliability. For instance, in food quality control, AI models using spectral imaging can detect contaminants or assess freshness levels, but their opaque decision-making process hinders adoption. XAI techniques such as SHAP (Shapley Additive Explanations) and Grad-CAM (Gradient-weighted Class Activation Mapping) can pinpoint which spectral wavelengths or image regions contribute most to a prediction, enhancing transparency and aiding quality control inspectors in verifying AI-generated assessments. This survey presents a taxonomy for classifying food quality research using XAI techniques, organized by data types and explanation methods, to guide researchers in choosing suitable approaches. We also highlight trends, challenges, and opportunities to encourage the adoption of XAI in Food Engineering.
arXiv:2411.19000v3 Announce Type: replace-cross
Abstract: At-home rehabilitation for post-stroke patients presents significant challenges, as continuous, personalized care is often limited outside clinical settings. Additionally, the absence of comprehensive solutions addressing diverse monitoring and assistance needs in home environments complicates recovery efforts. Here, we present a multimodal smart home platform designed for continuous, at-home rehabilitation of post-stroke patients, integrating wearable sensing, ambient monitoring, and adaptive automation. A plantar pressure insole equipped with a machine learning pipeline classifies users into motor recovery stages with up to 94% accuracy, enabling quantitative tracking of walking patterns. A head-mounted eye-tracking module supports cognitive assessments and hands-free control of household devices, while ambient sensors ensure sub-second response times for interaction. These data streams are fused locally via a hierarchical Internet of Things (IoT) architecture, protecting privacy and minimizing latency. An embedded large language model (LLM) agent, Auto-Care, continuously interprets multimodal data to provide real-time interventions-issuing personalized reminders, adjusting environmental conditions, and notifying caregivers. Implemented in a post-stroke context, this integrated smart home platform increases overall user satisfaction by an average of 115% (p
arXiv:2409.10570v2 Announce Type: replace-cross
Abstract: With the advancement of intelligent healthcare, medical pre-trained language models (Med-PLMs) have emerged and demonstrated significant effectiveness in downstream medical tasks. While these models are valuable assets, they are vulnerable to misuse and theft, requiring copyright protection. However, existing watermarking methods for pre-trained language models (PLMs) cannot be directly applied to Med-PLMs due to domain-task mismatch and inefficient watermark embedding. To fill this gap, we propose the first training-free backdoor model watermarking for Med-PLMs. Our method employs low-frequency words as triggers, embedding the watermark by replacing their embeddings in the model's word embedding layer with those of specific medical terms. The watermarked Med-PLMs produce the same output for triggers as for the corresponding specified medical terms. We leverage this unique mapping to design tailored watermark extraction schemes for different downstream tasks, thereby addressing the challenge of domain-task mismatch in previous methods. Experiments demonstrate superior effectiveness of our watermarking method across medical downstream tasks. Moreover, the method exhibits robustness against model extraction, pruning, fusion-based backdoor removal attacks, while maintaining high efficiency with 10-second watermark embedding.
arXiv:2504.11335v1 Announce Type: cross
Abstract: This study investigates AI-driven modernization of legacy COBOL code into Java, addressing a critical challenge in aging software systems. Leveraging the Legacy COBOL 2024 Corpus -- 50,000 COBOL files from public and enterprise sources -- Java parses the code, AI suggests upgrades, and React visualizes gains. Achieving 93% accuracy, complexity drops 35% (from 18 to 11.7) and coupling 33% (from 8 to 5.4), surpassing manual efforts (75%) and rule-based tools (82%). The approach offers a scalable path to rejuvenate COBOL systems, vital for industries like banking and insurance.
arXiv:2504.10833v1 Announce Type: cross
Abstract: Post-hoc, unsupervised concept-based explanation methods (U-CBEMs) are a promising tool for generating semantic explanations of the decision-making processes in deep neural networks, having applications in both model improvement and understanding. It is vital that the explanation is accurate, or faithful, to the model, yet we identify several limitations of prior faithfulness metrics that inhibit an accurate evaluation; most notably, prior metrics involve only the set of concepts present, ignoring how they may be spatially distributed. We address these limitations with Surrogate Faithfulness (SF), an evaluation method that introduces a spatially-aware surrogate and two novel faithfulness metrics. Using SF, we produce Optimally Faithful (OF) explanations, where concepts are found that maximize faithfulness. Our experiments show that (1) adding spatial-awareness to prior U-CBEMs increases faithfulness in all cases; (2) OF produces significantly more faithful explanations than prior U-CBEMs (30% or higher improvement in error); (3) OF's learned concepts generalize well to out-of-domain data and are more robust to adversarial examples, where prior U-CBEMs struggle.
arXiv:2504.10637v1 Announce Type: cross
Abstract: Estimating the Kullback--Leibler (KL) divergence between language models has many applications, e.g., reinforcement learning from human feedback (RLHF), interpretability, and knowledge distillation. However, computing the exact KL divergence between two arbitrary language models is intractable. Thus, practitioners often resort to the use of sampling-based estimators. While it is easy to fashion a simple Monte Carlo (MC) estimator that provides an unbiased estimate of the KL divergence between language models, this estimator notoriously suffers from high variance, and can even result in a negative estimate of the KL divergence, a non-negative quantity. In this paper, we introduce a Rao--Blackwellized estimator that is also unbiased and provably has variance less than or equal to that of the standard Monte Carlo estimator. In an empirical study on sentiment-controlled fine-tuning, we show that our estimator provides more stable KL estimates and reduces variance substantially in practice. Additionally, we derive an analogous Rao--Blackwellized estimator of the gradient of the KL divergence, which leads to more stable training and produces models that more frequently appear on the Pareto frontier of reward vs. KL compared to the ones trained with the MC estimator of the gradient.
arXiv:2504.10786v1 Announce Type: cross
Abstract: Visual Language Models (VLMs) show remarkable performance in visual reasoning tasks, successfully tackling college-level challenges that require high-level understanding of images. However, some recent reports of VLMs struggling to reason about elemental visual concepts like orientation, position, continuity, and occlusion suggest a potential gulf between human and VLM vision. Here we use the toolkit of neuropsychology to systematically assess the capabilities of three state-of-the-art VLMs across visual domains. Using 51 tests drawn from six clinical and experimental batteries, we characterise the visual abilities of leading VLMs relative to normative performance in healthy adults. While the models excel in straightforward object recognition tasks, we find widespread deficits in low- and mid-level visual abilities that would be considered clinically significant in humans. These selective deficits, profiled through validated test batteries, suggest that an artificial system can achieve complex object recognition without developing foundational visual concepts that in humans require no explicit training.
arXiv:2501.08897v2 Announce Type: replace
Abstract: Identifying reliable synthesis pathways in materials chemistry is a complex task, particularly in polymer science, due to the intricate and often non-unique nomenclature of macromolecules. To address this challenge, we propose an agent system that integrates large language models (LLMs) and knowledge graphs. By leveraging LLMs' powerful capabilities for extracting and recognizing chemical substance names, and storing the extracted data in a structured knowledge graph, our system fully automates the retrieval of relevant literatures, extraction of reaction data, database querying, construction of retrosynthetic pathway trees, further expansion through the retrieval of additional literature and recommendation of optimal reaction pathways. By considering the complex interdependencies among chemical reactants, a novel Multi-branched Reaction Pathway Search Algorithm (MBRPS) is proposed to help identify all valid multi-branched reaction pathways, which arise when a single product decomposes into multiple reaction intermediates. In contrast, previous studies were limited to cases where a product decomposes into at most one reaction intermediate. This work represents the first attempt to develop a fully automated retrosynthesis planning agent tailored specially for macromolecules powered by LLMs. Applied to polyimide synthesis, our new approach constructs a retrosynthetic pathway tree with hundreds of pathways and recommends optimized routes, including both known and novel pathways. This demonstrates utilizing LLMs for literature consultation to accomplish specific tasks is possible and crucial for future materials research, given the vast amount of materials-related literature.
arXiv:2504.10555v1 Announce Type: cross
Abstract: Data scarcity remains a critical bottleneck impeding technological advancements across various domains, including but not limited to medicine and precision agriculture. To address this challenge, we explore the potential of Deep Generative Models (DGMs) in producing synthetic data that satisfies the Generative Learning Trilemma: fidelity, diversity, and sampling efficiency. However, recognizing that these criteria alone are insufficient for practical applications, we extend the trilemma to include utility, robustness, and privacy, factors crucial for ensuring the applicability of DGMs in real-world scenarios. Evaluating these metrics becomes particularly challenging in data-scarce environments, as DGMs traditionally rely on large datasets to perform optimally. This limitation is especially pronounced in domains like medicine and precision agriculture, where ensuring acceptable model performance under data constraints is vital. To address these challenges, we assess the Generative Learning Trilemma in data-scarcity settings using state-of-the-art evaluation metrics, comparing three prominent DGMs: Variational Autoencoders (VAEs), Generative Adversarial Networks (GANs), and Diffusion Models (DMs). Furthermore, we propose a comprehensive framework to assess utility, robustness, and privacy in synthetic data generated by DGMs. Our findings demonstrate varying strengths among DGMs, with each model exhibiting unique advantages based on the application context. This study broadens the scope of the Generative Learning Trilemma, aligning it with real-world demands and providing actionable guidance for selecting DGMs tailored to specific applications.
arXiv:2504.04982v2 Announce Type: replace
Abstract: Data centers (DCs) as mission-critical infrastructures are pivotal in powering the growth of artificial intelligence (AI) and the digital economy. The evolution from Internet DC to AI DC has introduced new challenges in operating and managing data centers for improved business resilience and reduced total cost of ownership. As a result, new paradigms, beyond the traditional approaches based on best practices, must be in order for future data centers. In this research, we propose and develop a novel Physical AI (PhyAI) framework for advancing DC operations and management. Our system leverages the emerging capabilities of state-of-the-art industrial products and our in-house research and development. Specifically, it presents three core modules, namely: 1) an industry-grade in-house simulation engine to simulate DC operations in a highly accurate manner, 2) an AI engine built upon NVIDIA PhysicsNemo for the training and evaluation of physics-informed machine learning (PIML) models, and 3) a digital twin platform built upon NVIDIA Omniverse for our proposed 5-tier digital twin framework. This system presents a scalable and adaptable solution to digitalize, optimize, and automate future data center operations and management, by enabling real-time digital twins for future data centers. To illustrate its effectiveness, we present a compelling case study on building a surrogate model for predicting the thermal and airflow profiles of a large-scale DC in a real-time manner. Our results demonstrate its superior performance over traditional time-consuming Computational Fluid Dynamics/Heat Transfer (CFD/HT) simulation, with a median absolute temperature prediction error of 0.18 {\deg}C. This emerging approach would open doors to several potential research directions for advancing Physical AI in future DC operations.
arXiv:2302.05508v2 Announce Type: replace-cross
Abstract: Recent studies have demonstrated that large pretrained language models (LLMs) such as BERT and GPT-2 exhibit biases in token prediction, often inherited from the data distributions present in their training corpora. In response, a number of mathematical frameworks have been proposed to quantify, identify, and mitigate these the likelihood of biased token predictions. In this paper, we present a comprehensive survey of such techniques tailored towards widely used LLMs such as BERT, GPT-2, etc. We additionally introduce Fairpy, a modular and extensible toolkit that provides plug-and-play interfaces for integrating these mathematical tools, enabling users to evaluate both pretrained and custom language models. Fairpy supports the implementation of existing debiasing algorithms. The toolkit is open-source and publicly available at: \href{https://github.com/HrishikeshVish/Fairpy}{https://github.com/HrishikeshVish/Fairpy}
arXiv:2504.11190v1 Announce Type: new
Abstract: Recent advances in Large Language Models have demonstrated their capabilities across a variety of tasks. However, automatically extracting implicit knowledge from natural language remains a significant challenge, as machines lack active experience with the physical world. Given this scenario, semantic knowledge graphs can serve as conceptual spaces that guide the automated text generation reasoning process to achieve more efficient and explainable results. In this paper, we apply a logic-augmented generation (LAG) framework that leverages the explicit representation of a text through a semantic knowledge graph and applies it in combination with prompt heuristics to elicit implicit analogical connections. This method generates extended knowledge graph triples representing implicit meaning, enabling systems to reason on unlabeled multimodal data regardless of the domain. We validate our work through three metaphor detection and understanding tasks across four datasets, as they require deep analogical reasoning capabilities. The results show that this integrated approach surpasses current baselines, performs better than humans in understanding visual metaphors, and enables more explainable reasoning processes, though still has inherent limitations in metaphor understanding, especially for domain-specific metaphors. Furthermore, we propose a thorough error analysis, discussing issues with metaphorical annotations and current evaluation methods.