--Atomistic materials modeling is a critical task with wide-ranging applications, from drug discovery to materials science, where accurate predictions of the target material property can lead to significant advancements in scientific discovery. Graph Neural Networks (GNNs) represent the state-of-the-art approach for modeling atomistic material data thanks to their capacity to capture complex relational structures. While machine learning performance has historically improved with larger models and datasets, GNNs for atomistic materials modeling remain relatively small compared to large language models (LLMs), which leverage billions of parameters and terabyte-scale datasets to achieve remarkable performance in their respective domains. T o address this gap, we explore the scaling limits of GNNs for atomistic materials modeling by developing a foundational model with billions of parameters, trained on extensive datasets in terabyte-scale. Our approach incorporates techniques from LLM libraries to efficiently manage large-scale data and models, enabling both effective training and deployment of these large-scale GNN models. Specifically, the outcomes of this study include (1) insights into the scaling laws for GNNs, highlighting the relationship between model size, dataset volume, and accuracy, (2) a foundational GNN model optimized for atomistic materials modeling, and (3) a GNN codebase enhanced with advanced LLM-based training techniques. Our findings lay the groundwork for large-scale GNNs with billions of parameters and terabyte-scale datasets, establishing a scalable pathway for future advancements in atomistic materials modeling.

Jailbreak attacks, which aim to cause LLMs to perform unrestricted behaviors, have become a critical and challenging direction in AI safety. Despite achieving the promising attack success rate using dictionary-based evaluation, existing jailbreak attack methods fail to output detailed contents to satisfy the harmful request, leading to poor performance on GPT-based evaluation. To this end, we propose a black-box jailbreak attack termed GeneShift, by using a genetic algorithm to optimize the scenario shifts. Firstly, we observe that the malicious queries perform optimally under different scenario shifts. Based on it, we develop a genetic algorithm to evolve and select the hybrid of scenario shifts. It guides our method to elicit detailed and actionable harmful responses while keeping the seemingly benign facade, improving stealthiness. Extensive experiments demonstrate the superiority of GeneShift. Notably, GeneShift increases the jailbreak success rate from 0% to 60% when direct prompting alone would fail.

This research studies the quality, speed and cost of malware analysis assisted by artificial intelligence. It focuses on Linux and IoT malware of 2024-2025, and uses r2ai, the AI extension of Radare2's disassembler. Not all malware and not all LLMs are equivalent but the study shows excellent results with Claude 3.5 and 3.7 Sonnet. Despite a few errors, the quality of analysis is overall equal or better than without AI assistance. For good results, the AI cannot operate alone and must constantly be guided by an experienced analyst. The gain of speed is largely visible with AI assistance, even when taking account the time to understand AI's hallucinations, exaggerations and omissions. The cost is usually noticeably lower than the salary of a malware analyst, but attention and guidance is needed to keep it under control in cases where the AI would naturally loop without showing progress.

Object-centric learning (OCL) seeks to learn representations that only encode an object, isolated from other objects or background cues in a scene. This approach underpins various aims, including out-of-distribution (OOD) generalization, sample-efficient composition, and modeling of structured environments. Most research has focused on developing unsupervised mechanisms that separate objects into discrete slots in the representation space, evaluated using unsupervised object discovery. However, with recent sample-efficient segmentation models, we can separate objects in the pixel space and encode them independently. This achieves remarkable zero-shot performance on OOD object discovery benchmarks, is scalable to foundation models, and can handle a variable number of slots out-of-the-box. Hence, the goal of OCL methods to obtain object-centric representations has been largely achieved. Despite this progress, a key question remains: How does the ability to separate objects within a scene contribute to broader OCL objectives, such as OOD generalization? We address this by investigating the OOD generalization challenge caused by spurious background cues through the lens of OCL. We propose a novel, training-free probe called Object-Centric Classification with Applied Masks (OCCAM), demonstrating that segmentation-based encoding of individual objects significantly outperforms slot-based OCL methods. However, challenges in real-world applications remain. We provide the toolbox for the OCL community to use scalable object-centric representations, and focus on practical applications and fundamental questions, such as understanding object perception in human cognition. Our code is available here: https://github.com/AlexanderRubinstein/OCCAM.

Agents powered by Large Language Models (LLMs) have recently demonstrated impressive capabilities in various tasks. Still, they face limitations in tasks requiring specific, structured knowledge, flexibility, or accountable decision-making. While agents are capable of perceiving their environments, forming inferences, planning, and executing actions towards goals, they often face issues such as hallucinations and lack of contextual memory across interactions. This paper explores how Case-Based Reasoning (CBR), a strategy that solves new problems by referencing past experiences, can be integrated into LLM agent frameworks. This integration allows LLMs to leverage explicit knowledge, enhancing their effectiveness. We systematically review the theoretical foundations of these enhanced agents, identify critical framework components, and formulate a mathematical model for the CBR processes of case retrieval, adaptation, and learning. We also evaluate CBR-enhanced agents against other methods like Chain-of-Thought reasoning and standard Retrieval-Augmented Generation, analyzing their relative strengths. Moreover, we explore how leveraging CBR's cognitive dimensions (including self-reflection, introspection, and curiosity) via goal-driven autonomy mechanisms can further enhance the LLM agent capabilities. Contributing to the ongoing research on neuro-symbolic hybrid systems, this work posits CBR as a viable technique for enhancing the reasoning skills and cognitive aspects of autonomous LLM agents.

While recent work in scene reconstruction and understanding has made strides in grounding natural language to physical 3D environments, it is still challenging to ground abstract, high-level instructions to a 3D scene. High-level instructions might not explicitly invoke semantic elements in the scene, and even the process of breaking a high-level task into a set of more concrete subtasks --a process called hierarchical task analysis -- is environment-dependent. In this work, we propose ASHiTA, the first framework that generates a task hierarchy grounded to a 3D scene graph by breaking down high-level tasks into grounded subtasks. ASHiTA alternates LLM-assisted hierarchical task analysis --to generate the task breakdown-- with task-driven 3D scene graph construction to generate a suitable representation of the environment. Our experiments show that ASHiTA performs significantly better than LLM baselines in breaking down high-level tasks into environment-dependent sub-tasks and is additionally able to achieve grounding performance comparable to state-of-the-art methods.

We find that the response length of reasoning LLMs, whether trained by reinforcement learning or supervised learning, drastically increases for ill-posed questions with missing premises (MiP), ending up with redundant and ineffective thinking. This newly introduced scenario exacerbates the general overthinking issue to a large extent, which we name as the MiP-Overthinking. Such failures are against the ``test-time scaling law'' but have been widely observed on multiple datasets we curated with MiP, indicating the harm of cheap overthinking and a lack of critical thinking. Surprisingly, LLMs not specifically trained for reasoning exhibit much better performance on the MiP scenario, producing much shorter responses that quickly identify ill-posed queries. This implies a critical flaw of the current training recipe for reasoning LLMs, which does not encourage efficient thinking adequately, leading to the abuse of thinking patterns. To further investigate the reasons behind such failures, we conduct fine-grained analyses of the reasoning length, overthinking patterns, and location of critical thinking on different types of LLMs. Moreover, our extended ablation study reveals that the overthinking is contagious through the distillation of reasoning models' responses. These results improve the understanding of overthinking and shed novel insights into mitigating the problem.

As large language models continue to grow in size, parameter-efficient fine-tuning (PEFT) has become increasingly crucial. While low-rank adaptation (LoRA) offers a solution through low-rank updates, its static rank allocation may yield suboptimal results. Adaptive low-rank adaptation (AdaLoRA) improves this with dynamic allocation but remains sensitive to initial and target rank configurations. We introduce AROMA, a framework that automatically constructs layer-specific updates by iteratively building up rank-one components with very few trainable parameters that gradually diminish to zero. Unlike existing methods that employ rank reduction mechanisms, AROMA introduces a dual-loop architecture for rank growth. The inner loop extracts information from each rank-one subspace, while the outer loop determines the number of rank-one subspaces, i.e., the optimal rank. We reset optimizer states to maintain subspace independence. AROMA significantly reduces parameters compared to LoRA and AdaLoRA while achieving superior performance on natural language understanding and commonsense reasoning tasks, offering new insights into adaptive PEFT. The code is available at \href{https://github.com/ShuDun23/AROMA}{AROMA}.

We present VAPO, Value-based Augmented Proximal Policy Optimization framework for reasoning models., a novel framework tailored for reasoning models within the value-based paradigm. Benchmarked the AIME 2024 dataset, VAPO, built on the Qwen 32B pre-trained model, attains a state-of-the-art score of $\mathbf{60.4}$. In direct comparison under identical experimental settings, VAPO outperforms the previously reported results of DeepSeek-R1-Zero-Qwen-32B and DAPO by more than 10 points. The training process of VAPO stands out for its stability and efficiency. It reaches state-of-the-art performance within a mere 5,000 steps. Moreover, across multiple independent runs, no training crashes occur, underscoring its reliability. This research delves into long chain-of-thought (long-CoT) reasoning using a value-based reinforcement learning framework. We pinpoint three key challenges that plague value-based methods: value model bias, the presence of heterogeneous sequence lengths, and the sparsity of reward signals. Through systematic design, VAPO offers an integrated solution that effectively alleviates these challenges, enabling enhanced performance in long-CoT reasoning tasks.

AI-generated content is becoming increasingly prevalent in the real world, leading to serious ethical and societal concerns. For instance, adversaries might exploit large multimodal models (LMMs) to create images that violate ethical or legal standards, while paper reviewers may misuse large language models (LLMs) to generate reviews without genuine intellectual effort. While prior work has explored detecting AI-generated images and texts, and occasionally tracing their source models, there is a lack of a systematic and fine-grained comparative study. Important dimensions--such as AI-generated images vs. text, fully vs. partially AI-generated images, and general vs. malicious use cases--remain underexplored. Furthermore, whether AI systems like GPT-4o can explain why certain forged content is attributed to specific generative models is still an open question, with no existing benchmark addressing this. To fill this gap, we introduce AI-FAKER, a comprehensive multimodal dataset with over 280,000 samples spanning multiple LLMs and LMMs, covering both general and malicious use cases for AI-generated images and texts. Our experiments reveal two key findings: (i) AI authorship detection depends not only on the generated output but also on the model's original training intent; and (ii) GPT-4o provides highly consistent but less specific explanations when analyzing content produced by OpenAI's own models, such as DALL-E and GPT-4o itself.