The emergence of capable large language model (LLM) based agents necessitates memory architectures that transcend mere data storage, enabling continuous learning, nuanced reasoning, and dynamic adaptation. Current memory systems often grapple with fundamental limitations in structural flexibility, temporal awareness, and the ability to synthesize higher-level insights from raw interaction data. This paper introduces Cognitive Weave, a novel memory framework centered around a multi-layered spatio-temporal resonance graph (STRG). This graph manages information as semantically rich insight particles (IPs), which are dynamically enriched with resonance keys, signifiers, and situational imprints via a dedicated semantic oracle interface (SOI). These IPs are interconnected through typed relational strands, forming an evolving knowledge tapestry. A key component of Cognitive Weave is the cognitive refinement process, an autonomous mechanism that includes the synthesis of insight aggregates (IAs) condensed, higher-level knowledge structures derived from identified clusters of related IPs. We present comprehensive experimental results demonstrating Cognitive Weave's marked enhancement over existing approaches in long-horizon planning tasks, evolving question-answering scenarios, and multi-session dialogue coherence. The system achieves a notable 34% average improvement in task completion rates and a 42% reduction in mean query latency when compared to state-of-the-art baselines. Furthermore, this paper explores the ethical considerations inherent in such advanced memory systems, discusses the implications for long-term memory in LLMs, and outlines promising future research trajectories.
Retrieval-Augmented Generation (RAG) grounds large language models in external evidence, yet it still falters when answers must be pieced together across semantically distant documents. We close this gap with the Hierarchical Lexical Graph (HLG), a three-tier index that (i) traces every atomic proposition to its source, (ii) clusters propositions into latent topics, and (iii) links entities and relations to expose cross-document paths. On top of HLG we build two complementary, plug-and-play retrievers: StatementGraphRAG, which performs fine-grained entity-aware beam search over propositions for high-precision factoid questions, and TopicGraphRAG, which selects coarse topics before expanding along entity links to supply broad yet relevant context for exploratory queries. Additionally, existing benchmarks lack the complexity required to rigorously evaluate multi-hop summarization systems, often focusing on single-document queries or limited datasets. To address this, we introduce a synthetic dataset generation pipeline that curates realistic, multi-document question-answer pairs, enabling robust evaluation of multi-hop retrieval systems. Extensive experiments across five datasets demonstrate that our methods outperform naive chunk-based RAG achieving an average relative improvement of 23.1% in retrieval recall and correctness. Open-source Python library is available at https://github.com/awslabs/graphrag-toolkit.
Machine learning relies heavily on data, yet the continuous growth of real-world data poses challenges for efficient dataset construction and training. A fundamental yet unsolved question is: given our current model and data, does a new data (sample/batch) need annotation/learning? Conventional approaches retain all available data, leading to non-optimal data and training efficiency. Active learning aims to reduce data redundancy by selecting a subset of samples to annotate, while it increases pipeline complexity and introduces bias. In this work, we propose Info-Coevolution, a novel framework that efficiently enables models and data to coevolve through online selective annotation with no bias. Leveraging task-specific models (and open-source models), it selectively annotates and integrates online and web data to improve datasets efficiently. For real-world datasets like ImageNet-1K, Info-Coevolution reduces annotation and training costs by 32\% without performance loss. It is able to automatically give the saving ratio without tuning the ratio. It can further reduce the annotation ratio to 50\% with semi-supervised learning. We also explore retrieval-based dataset enhancement using unlabeled open-source data. Code is available at https://github.com/NUS-HPC-AI-Lab/Info-Coevolution/.
Traffic data imputation is fundamentally important to support various applications in intelligent transportation systems such as traffic flow prediction. However, existing time-to-space sequential methods often fail to effectively extract features in block-wise missing data scenarios. Meanwhile, the static graph structure for spatial feature propagation significantly constrains the models flexibility in handling the distribution shift issue for the nonstationary traffic data. To address these issues, this paper proposes a SpatioTemporal Attention Mixture of experts network named STAMImputer for traffic data imputation. Specifically, we introduce a Mixture of Experts (MoE) framework to capture latent spatio-temporal features and their influence weights, effectively imputing block missing. A novel Low-rank guided Sampling Graph ATtention (LrSGAT) mechanism is designed to dynamically balance the local and global correlations across road networks. The sampled attention vectors are utilized to generate dynamic graphs that capture real-time spatial correlations. Extensive experiments are conducted on four traffic datasets for evaluation. The result shows STAMImputer achieves significantly performance improvement compared with existing SOTA approaches. Our codes are available at https://github.com/RingBDStack/STAMImupter.
In augmented reality (AR)-guided surgical navigation, preoperative organ models are superimposed onto the patient's intraoperative anatomy to visualize critical structures such as vessels and tumors. Accurate deformation modeling is essential to maintain the reliability of AR overlays by ensuring alignment between preoperative models and the dynamically changing anatomy. Although the finite element method (FEM) offers physically plausible modeling, its high computational cost limits intraoperative applicability. Moreover, existing algorithms often fail to handle large anatomical changes, such as those induced by pneumoperitoneum or ligament dissection, leading to inaccurate anatomical correspondences and compromised AR guidance. To address these challenges, we propose a data-driven biomechanics algorithm that preserves FEM-level accuracy while improving computational efficiency. In addition, we introduce a novel human-in-the-loop mechanism into the deformation modeling process. This enables surgeons to interactively provide prompts to correct anatomical misalignments, thereby incorporating clinical expertise and allowing the model to adapt dynamically to complex surgical scenarios. Experiments on a publicly available dataset demonstrate that our algorithm achieves a mean target registration error of 3.42 mm. Incorporating surgeon prompts through the interactive framework further reduces the error to 2.78 mm, surpassing state-of-the-art methods in volumetric accuracy. These results highlight the ability of our framework to deliver efficient and accurate deformation modeling while enhancing surgeon-algorithm collaboration, paving the way for safer and more reliable computer-assisted surgeries.
This paper proposes TIP-Search, a time-predictable inference scheduling framework for real-time market prediction under uncertain workloads. Motivated by the strict latency demands in high-frequency financial systems, TIP-Search dynamically selects a deep learning model from a heterogeneous pool, aiming to maximize predictive accuracy while satisfying per-task deadline constraints. Our approach profiles latency and generalization performance offline, then performs online task-aware selection without relying on explicit input domain labels. We evaluate TIP-Search on three real-world limit order book datasets (FI-2010, Binance BTC/USDT, LOBSTER AAPL) and demonstrate that it outperforms static baselines with up to 8.5% improvement in accuracy and 100% deadline satisfaction. Our results highlight the effectiveness of TIP-Search in robust low-latency financial inference under uncertainty.
In this paper, we aim to model 3D scene geometry, appearance, and the underlying physics purely from multi-view videos. By applying various governing PDEs as PINN losses or incorporating physics simulation into neural networks, existing works often fail to learn complex physical motions at boundaries or require object priors such as masks or types. In this paper, we propose FreeGave to learn the physics of complex dynamic 3D scenes without needing any object priors. The key to our approach is to introduce a physics code followed by a carefully designed divergence-free module for estimating a per-Gaussian velocity field, without relying on the inefficient PINN losses. Extensive experiments on three public datasets and a newly collected challenging real-world dataset demonstrate the superior performance of our method for future frame extrapolation and motion segmentation. Most notably, our investigation into the learned physics codes reveals that they truly learn meaningful 3D physical motion patterns in the absence of any human labels in training.
Large language models (LLMs) have recently demonstrated promising capabilities in chemistry tasks while still facing challenges due to outdated pretraining knowledge and the difficulty of incorporating specialized chemical expertise. To address these issues, we propose an LLM-based agent that synergistically integrates 137 external chemical tools created ranging from basic information retrieval to complex reaction predictions, and a dataset curation pipeline to generate the dataset ChemToolBench that facilitates both effective tool selection and precise parameter filling during fine-tuning and evaluation. We introduce a Hierarchical Evolutionary Monte Carlo Tree Search (HE-MCTS) framework, enabling independent optimization of tool planning and execution. By leveraging self-generated data, our approach supports step-level fine-tuning (FT) of the policy model and training task-adaptive PRM and ORM that surpass GPT-4o. Experimental evaluations demonstrate that our approach significantly improves performance in Chemistry QA and discovery tasks, offering a robust solution to integrate specialized tools with LLMs for advanced chemical applications. All datasets and code are available at https://github.com/AI4Chem/ChemistryAgent .
As integrated circuit scale grows and design complexity rises, effective circuit representation helps support logic synthesis, formal verification, and other automated processes in electronic design automation. And-Inverter Graphs (AIGs), as a compact and canonical structure, are widely adopted for representing Boolean logic in these workflows. However, the increasing complexity and integration density of modern circuits introduce structural heterogeneity and global logic information loss in AIGs, posing significant challenges to accurate circuit modeling. To address these issues, we propose FuncGNN, which integrates hybrid feature aggregation to extract multi-granularity topological patterns, thereby mitigating structural heterogeneity and enhancing logic circuit representations. FuncGNN further introduces gate-aware normalization that adapts to circuit-specific gate distributions, improving robustness to structural heterogeneity. Finally, FuncGNN employs multi-layer integration to merge intermediate features across layers, effectively synthesizing local and global semantic information for comprehensive logic representations. Experimental results on two logic-level analysis tasks (i.e., signal probability prediction and truth-table distance prediction) demonstrate that FuncGNN outperforms existing state-of-the-art methods, achieving improvements of 2.06% and 18.71%, respectively, while reducing training time by approximately 50.6% and GPU memory usage by about 32.8%.
We introduce FinanceReasoning, a novel benchmark designed to evaluate the reasoning capabilities of large reasoning models (LRMs) in financial numerical reasoning problems. Compared to existing benchmarks, our work provides three key advancements. (1) Credibility: We update 15.6% of the questions from four public datasets, annotating 908 new questions with detailed Python solutions and rigorously refining evaluation standards. This enables an accurate assessment of the reasoning improvements of LRMs. (2) Comprehensiveness: FinanceReasoning covers 67.8% of financial concepts and formulas, significantly surpassing existing datasets. Additionally, we construct 3,133 Python-formatted functions, which enhances LRMs' financial reasoning capabilities through refined knowledge (e.g., 83.2% $\rightarrow$ 91.6% for GPT-4o). (3) Challenge: Models are required to apply multiple financial formulas for precise numerical reasoning on 238 Hard problems. The best-performing model (i.e., OpenAI o1 with PoT) achieves 89.1% accuracy, yet LRMs still face challenges in numerical precision. We demonstrate that combining Reasoner and Programmer models can effectively enhance LRMs' performance (e.g., 83.2% $\rightarrow$ 87.8% for DeepSeek-R1). Our work paves the way for future research on evaluating and improving LRMs in domain-specific complex reasoning tasks.
Knowledge Distillation (KD) compresses large language models (LLMs) by transferring the teacher model's capabilities to a smaller student model, reducing inference cost and memory usage while maintaining performance. However, existing KD methods for LLMs often fail to prevent significant shifts in the student model's distribution during training, leading to issues such as catastrophic forgetting, mode collapse, and training-inference mismatch. To address these challenges, we propose a novel, plug-in curriculum learning framework inspired by the strength training principle of "progressive overload" (POCL), which can be seamlessly integrated into existing white-box KD approaches with minimal computational overhead. The framework comprises two core components: (1) a difficulty measurer that ranks and partitions training samples from easy to hard, and (2) a training scheduler that incrementally introduces these subsets into the distillation process at fixed intervals while applying loss functions with progressively rising temperatures. By starting with the easiest samples and progressively increasing the difficulty, the approach enhances both the stability and efficiency of learning. Extensive experiments in instruction-following settings demonstrate that POCL consistently improves the performance of distilled student models across various white-box KD methods and model families. Our findings highlight the effectiveness of sorted training samples in KD for LLMs. More generally, our work demonstrates how to structure training data within the KD process to enhance the stability and performance of distilled LLMs.
Activity cliff prediction is a critical task in drug discovery and material design. Existing computational methods are limited to handling single binding targets, which restricts the applicability of these prediction models. In this paper, we present the Multi-Grained Target Perception network (MTPNet) to incorporate the prior knowledge of interactions between the molecules and their target proteins. Specifically, MTPNet is a unified framework for activity cliff prediction, which consists of two components: Macro-level Target Semantic (MTS) guidance and Micro-level Pocket Semantic (MPS) guidance. By this way, MTPNet dynamically optimizes molecular representations through multi-grained protein semantic conditions. To our knowledge, it is the first time to employ the receptor proteins as guiding information to effectively capture critical interaction details. Extensive experiments on 30 representative activity cliff datasets demonstrate that MTPNet significantly outperforms previous approaches, achieving an average RMSE improvement of 18.95% on top of several mainstream GNN architectures. Overall, MTPNet internalizes interaction patterns through conditional deep learning to achieve unified predictions of activity cliffs, helping to accelerate compound optimization and design. Codes are available at: https://github.com/ZishanShu/MTPNet.
Transformer models achieve excellent scaling property, where the performance is improved with the increment of model capacity. However, large-scale model parameters lead to an unaffordable cost of computing and memory. We analyze popular transformer architectures and find that multilayer perceptron (MLP) modules take up the majority of model parameters. To this end, we focus on the recoverability of the compressed models and propose a Diversity-Guided MLP Reduction (DGMR) method to significantly reduce the parameters of large vision transformers with only negligible performance degradation. Specifically, we conduct a Gram-Schmidt weight pruning strategy to eliminate redundant neurons of MLP hidden layer, while preserving weight diversity for better performance recover during distillation. Compared to the model trained from scratch, our pruned model only requires 0.06\% data of LAION-2B (for the training of large vision transformers) without labels (ImageNet-1K) to recover the original performance. Experimental results on several state-of-the-art large vision transformers demonstrate that our method achieves a more than 57.0\% parameter and FLOPs reduction in a near lossless manner. Notably, for EVA-CLIP-E (4.4B), our method accomplishes a 71.5\% parameter and FLOPs reduction without performance degradation. The source code and trained weights are available at https://github.com/visresearch/DGMR.
Microscopy is a primary source of information on materials structure and functionality at nanometer and atomic scales. The data generated is often well-structured, enriched with metadata and sample histories, though not always consistent in detail or format. The adoption of Data Management Plans (DMPs) by major funding agencies promotes preservation and access. However, deriving insights remains difficult due to the lack of standardized code ecosystems, benchmarks, and integration strategies. As a result, data usage is inefficient and analysis time is extensive. In addition to post-acquisition analysis, new APIs from major microscope manufacturers enable real-time, ML-based analytics for automated decision-making and ML-agent-controlled microscope operation. Yet, a gap remains between the ML and microscopy communities, limiting the impact of these methods on physics, materials discovery, and optimization. Hackathons help bridge this divide by fostering collaboration between ML researchers and microscopy experts. They encourage the development of novel solutions that apply ML to microscopy, while preparing a future workforce for instrumentation, materials science, and applied ML. This hackathon produced benchmark datasets and digital twins of microscopes to support community growth and standardized workflows. All related code is available at GitHub: https://github.com/KalininGroup/Mic-hackathon-2024-codes-publication/tree/1.0.0.1
Machine translation has long been a central task in natural language processing. With the rapid advancement of large language models (LLMs), there has been remarkable progress in translation quality. However, fully realizing the translation potential of LLMs remains an open challenge. Recent studies have explored multi-agent systems to decompose complex translation tasks into collaborative subtasks, showing initial promise in enhancing translation quality through agent cooperation and specialization. Nevertheless, existing multi-agent translation frameworks largely neglect foundational insights from cognitive translation studies. These insights emphasize how human translators employ different cognitive strategies, such as balancing literal and free translation, refining expressions based on context, and iteratively evaluating outputs. To address this limitation, we propose a cognitively informed multi-agent framework called TACTIC, which stands for T ranslation A gents with Cognitive- T heoretic Interactive Collaboration. The framework comprises six functionally distinct agents that mirror key cognitive processes observed in human translation behavior. These include agents for drafting, refinement, evaluation, scoring, context reasoning, and external knowledge gathering. By simulating an interactive and theory-grounded translation workflow, TACTIC effectively leverages the full capacity of LLMs for high-quality translation. Experimental results on diverse language pairs from the FLORES-200 and WMT24 benchmarks show that our method consistently achieves state-of-the-art performance. Using DeepSeek-V3 as the base model, TACTIC surpasses GPT-4.1 by an average of +0.6 XCOMET and +1.18 COMETKIWI-23. Compared to DeepSeek-R1, it further improves by +0.84 XCOMET and +2.99 COMETKIWI-23. Code is available at https://github.com/weiyali126/TACTIC.
Large language models have transformed natural language processing, yet supervised fine-tuning (SFT) remains computationally intensive. This paper formally proves that capabilities acquired through SFT can be approximated by a base transformer model using inference-time techniques, specifically in-context learning (ICL), without altering model parameters, under idealized assumptions including unbounded computational resources and access to the fine-tuning dataset. We extend these results to practical scenarios with finite context lengths and partial dataset access. For text generation tasks with fixed output length $l$, datasets of size $\mathrm{O}\left( \frac{m V}{\varepsilon^2} \log \frac{m}{\delta} \right)$ or, with bounded context, $\mathrm{O}\left( \frac{l \log V}{\varepsilon^2} \log \frac{1}{\delta} \right)$ suffice to approximate fine-tuned behavior across $m$ contexts within error $\varepsilon$, where $V$ is the vocabulary size and $\delta$ is the failure probability. For linear classification, datasets of size $\mathrm{O}\left( \frac{d}{\varepsilon} \right)$ or, with fixed context, $\mathrm{O}\left( \frac{1}{\varepsilon^2} \log \frac{1}{\delta} \right)$ are sufficient, where $d$ is the input dimension. Grounded in the Turing completeness of transformers, these results provide a theoretical foundation for resource-efficient deployment of large language models, with practical techniques like retrieval-augmented generation bridging theory to real-world applications.
Submodular functions, defined on continuous or discrete domains, arise in numerous applications. We study the minimization of the difference of two submodular (DS) functions, over both domains, extending prior work restricted to set functions. We show that all functions on discrete domains and all smooth functions on continuous domains are DS. For discrete domains, we observe that DS minimization is equivalent to minimizing the difference of two convex (DC) functions, as in the set function case. We propose a novel variant of the DC Algorithm (DCA) and apply it to the resulting DC Program, obtaining comparable theoretical guarantees as in the set function case. The algorithm can be applied to continuous domains via discretization. Experiments demonstrate that our method outperforms baselines in integer compressive sensing and integer least squares.
Causal effect estimation from observational data is fundamental across various applications. However, selecting an appropriate estimator from dozens of specialized methods demands substantial manual effort and domain expertise. We present CausalPFN, a single transformer that amortizes this workflow: trained once on a large library of simulated data-generating processes that satisfy ignorability, it infers causal effects for new observational datasets out-of-the-box. CausalPFN combines ideas from Bayesian causal inference with the large-scale training protocol of prior-fitted networks (PFNs), learning to map raw observations directly to causal effects without any task-specific adjustment. Our approach achieves superior average performance on heterogeneous and average treatment effect estimation benchmarks (IHDP, Lalonde, ACIC). Moreover, it shows competitive performance for real-world policy making on uplift modeling tasks. CausalPFN provides calibrated uncertainty estimates to support reliable decision-making based on Bayesian principles. This ready-to-use model does not require any further training or tuning and takes a step toward automated causal inference (https://github.com/vdblm/CausalPFN).
Many applications in machine learning involve data represented as probability distributions. The emergence of such data requires radically novel techniques to design tractable gradient flows on probability distributions over this type of (infinite-dimensional) objects. For instance, being able to flow labeled datasets is a core task for applications ranging from domain adaptation to transfer learning or dataset distillation. In this setting, we propose to represent each class by the associated conditional distribution of features, and to model the dataset as a mixture distribution supported on these classes (which are themselves probability distributions), meaning that labeled datasets can be seen as probability distributions over probability distributions. We endow this space with a metric structure from optimal transport, namely the Wasserstein over Wasserstein (WoW) distance, derive a differential structure on this space, and define WoW gradient flows. The latter enables to design dynamics over this space that decrease a given objective functional. We apply our framework to transfer learning and dataset distillation tasks, leveraging our gradient flow construction as well as novel tractable functionals that take the form of Maximum Mean Discrepancies with Sliced-Wasserstein based kernels between probability distributions.
Deep neural networks are vulnerable to backdoor attacks, where malicious behaviors are implanted during training. While existing defenses can effectively purify compromised models, they typically require labeled data or specific training procedures, making them difficult to apply beyond supervised learning settings. Notably, recent studies have shown successful backdoor attacks across various learning paradigms, highlighting a critical security concern. To address this gap, we propose Two-stage Symmetry Connectivity (TSC), a novel backdoor purification defense that operates independently of data format and requires only a small fraction of clean samples. Through theoretical analysis, we prove that by leveraging permutation invariance in neural networks and quadratic mode connectivity, TSC amplifies the loss on poisoned samples while maintaining bounded clean accuracy. Experiments demonstrate that TSC achieves robust performance comparable to state-of-the-art methods in supervised learning scenarios. Furthermore, TSC generalizes to self-supervised learning frameworks, such as SimCLR and CLIP, maintaining its strong defense capabilities. Our code is available at https://github.com/JiePeng104/TSC.