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Refining Machine Learning Potentials through Thermodynamic Theory of Phase Transitions

arXiv.org Artificial Intelligence

Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially expedite material design and discovery. However, insufficiently broad and systematically biased reference data affect the predictive quality of the learned models. Often, these models exhibit significant deviations from experimentally observed phase transition temperatures, in the order of several hundred kelvins. Thus, fine-tuning is necessary to achieve adequate accuracy in many practical problems. This work proposes a fine-tuning strategy via top-down learning, directly correcting the wrongly predicted transition temperatures to match the experimental reference data. Our approach leverages the Differentiable Trajectory Reweighting algorithm to minimize the free energy differences between phases at the experimental target pressures and temperatures. We demonstrate that our approach can accurately correct the phase diagram of pure Titanium in a pressure range of up to 5 GPa, matching the experimental reference within tenths of kelvins and improving the liquid-state diffusion constant. Our approach is model-agnostic, applicable to multi-component systems with solid-solid and solid-liquid transitions, and compliant with top-down training on other experimental properties. Therefore, our approach can serve as an essential step towards highly accurate application-specific and foundational machine learning potentials.


Guided Flow Policy: Learning from High-Value Actions in Offline Reinforcement Learning

arXiv.org Artificial Intelligence

Offline reinforcement learning often relies on behavior regularization that enforces policies to remain close to the dataset distribution. However, such approaches fail to distinguish between high-value and low-value actions in their regularization components. We introduce Guided Flow Policy (GFP), which couples a multi-step flow-matching policy with a distilled one-step actor. The actor directs the flow policy through weighted behavior cloning to focus on cloning high-value actions from the dataset rather than indiscriminately imitating all state-action pairs. In turn, the flow policy constrains the actor to remain aligned with the dataset's best transitions while maximizing the critic. This mutual guidance enables GFP to achieve state-of-the-art performance across 144 state and pixel-based tasks from the OGBench, Minari, and D4RL benchmarks, with substantial gains on suboptimal datasets and challenging tasks. Webpage: https://simple-robotics.github.io/publications/guided-flow-policy/


Technical Report on Text Dataset Distillation

arXiv.org Artificial Intelligence

In the vision domain, dataset distillation arises as a technique to condense a large dataset into a smaller synthetic one that exhibits a similar result in the training process. While image data presents an extensive literature of distillation methods, text dataset distillation has fewer works in comparison. Text dataset distillation initially grew as an adaptation of efforts from the vision universe, as the particularities of the modality became clear obstacles, it rose into a separate branch of research. Several milestones mark the development of this area, such as the introduction of methods that use transformer models, the generation of discrete synthetic text, and the scaling to decoder-only models with over 1B parameters. Despite major advances in modern approaches, the field remains in a maturing phase, with room for improvement on benchmarking standardization, approaches to overcome the discrete nature of text, handling complex tasks, and providing explicit examples of real-world applications. In this report, we review past and recent advances in dataset distillation for text, highlighting different distillation strategies, key contributions, and general challenges.


Tada-DIP: Input-adaptive Deep Image Prior for One-shot 3D Image Reconstruction

arXiv.org Artificial Intelligence

Deep Image Prior (DIP) has recently emerged as a promising one-shot neural-network based image reconstruction method. However, DIP has seen limited application to 3D image reconstruction problems. In this work, we introduce Tada-DIP, a highly effective and fully 3D DIP method for solving 3D inverse problems. By combining input-adaptation and denoising regularization, Tada-DIP produces high-quality 3D reconstructions while avoiding the overfitting phenomenon that is common in DIP. Experiments on sparse-view X-ray computed tomography reconstruction validate the effectiveness of the proposed method, demonstrating that Tada-DIP produces much better reconstructions than training-data-free baselines and achieves reconstruction performance on par with a supervised network trained using a large dataset with fully-sampled volumes.


Benchmark for Planning and Control with Large Language Model Agents: Blocksworld with Model Context Protocol

arXiv.org Artificial Intelligence

Industrial automation increasingly requires flexible control strategies that can adapt to changing tasks and environments. Agents based on Large Language Models (LLMs) offer potential for such adaptive planning and execution but lack standardized benchmarks for systematic comparison. We introduce a benchmark with an executable simulation environment representing the Blocksworld problem providing five complexity categories. By integrating the Model Context Protocol (MCP) as a standardized tool interface, diverse agent architectures can be connected to and evaluated against the benchmark without implementation-specific modifications. A single-agent implementation demonstrates the benchmark's applicability, establishing quantitative metrics for comparison of LLM-based planning and execution approaches.


Classification of User Satisfaction in HRI with Social Signals in the Wild

arXiv.org Artificial Intelligence

Socially interactive agents (SIAs) are being used in various scenarios and are nearing productive deployment. Evaluating user satisfaction with SIAs' performance is a key factor in designing the interaction between the user and SIA. Currently, subjective user satisfaction is primarily assessed manually through questionnaires or indirectly via system metrics. This study examines the automatic classification of user satisfaction through analysis of social signals, aiming to enhance both manual and autonomous evaluation methods for SIAs. During a field trial at the Deutsches Museum Bonn, a Furhat Robotics head was employed as a service and information hub, collecting an "in-the-wild" dataset. This dataset comprises 46 single-user interactions, including questionnaire responses and video data. Our method focuses on automatically classifying user satisfaction based on time series classification. We use time series of social signal metrics derived from the body pose, time series of facial expressions, and physical distance. This study compares three feature engineering approaches on different machine learning models. The results confirm the method's effectiveness in reliably identifying interactions with low user satisfaction without the need for manually annotated datasets. This approach offers significant potential for enhancing SIA performance and user experience through automated feedback mechanisms.


Is Lying Only Sinful in Islam? Exploring Religious Bias in Multilingual Large Language Models Across Major Religions

arXiv.org Artificial Intelligence

While recent developments in large language models have improved bias detection and classification, sensitive subjects like religion still present challenges because even minor errors can result in severe misunderstandings. In particular, multilingual models often misrepresent religions and have difficulties being accurate in religious contexts. To address this, we introduce BRAND: Bilingual Religious Accountable Norm Dataset, which focuses on the four main religions of South Asia: Buddhism, Christianity, Hinduism, and Islam, containing over 2,400 entries, and we used three different types of prompts in both English and Bengali. Our results indicate that models perform better in English than in Bengali and consistently display bias toward Islam, even when answering religion-neutral questions. These findings highlight persistent bias in multilingual models when similar questions are asked in different languages. We further connect our findings to the broader issues in HCI regarding religion and spirituality.


MUT3R: Motion-aware Updating Transformer for Dynamic 3D Reconstruction

arXiv.org Artificial Intelligence

Recent stateful recurrent neural networks have achieved remarkable progress on static 3D reconstruction but remain vulnerable to motion-induced artifacts, where non-rigid regions corrupt attention propagation between the spatial memory and image feature. By analyzing the internal behaviors of the state and image token updating mechanism, we find that aggregating self-attention maps across layers reveals a consistent pattern: dynamic regions are naturally down-weighted, exposing an implicit motion cue that the pretrained transformer already encodes but never explicitly uses. Motivated by this observation, we introduce MUT3R, a training-free framework that applies the attention-derived motion cue to suppress dynamic content in the early layers of the transformer during inference. Our attention-level gating module suppresses the influence of dynamic regions before their artifacts propagate through the feature hierarchy. Notably, we do not retrain or fine-tune the model; we let the pretrained transformer diagnose its own motion cues and correct itself. This early regulation stabilizes geometric reasoning in streaming scenarios and leads to improvements in temporal consistency and camera pose robustness across multiple dynamic benchmarks, offering a simple and training-free pathway toward motion-aware streaming reconstruction.


Driving is a Game: Combining Planning and Prediction with Bayesian Iterative Best Response

arXiv.org Artificial Intelligence

Autonomous driving planning systems perform nearly perfectly in routine scenarios using lightweight, rule-based methods but still struggle in dense urban traffic, where lane changes and merges require anticipating and influencing other agents. Modern motion predictors offer highly accurate forecasts, yet their integration into planning is mostly rudimental: discarding unsafe plans. Similarly, end-to-end models offer a one-way integration that avoids the challenges of joint prediction and planning modeling under uncertainty. In contrast, game-theoretic formulations offer a principled alternative but have seen limited adoption in autonomous driving. We present Bayesian Iterative Best Response (BIBeR), a framework that unifies motion prediction and game-theoretic planning into a single interaction-aware process. BIBeR is the first to integrate a state-of-the-art predictor into an Iterative Best Response (IBR) loop, repeatedly refining the strategies of the ego vehicle and surrounding agents. This repeated best-response process approximates a Nash equilibrium, enabling bidirectional adaptation where the ego both reacts to and shapes the behavior of others. In addition, our proposed Bayesian confidence estimation quantifies prediction reliability and modulates update strength, more conservative under low confidence and more decisive under high confidence. BIBeR is compatible with modern predictors and planners, combining the transparency of structured planning with the flexibility of learned models. Experiments show that BIBeR achieves an 11% improvement over state-of-the-art planners on highly interactive interPlan lane-change scenarios, while also outperforming existing approaches on standard nuPlan benchmarks.


Autonomous Agents and Policy Compliance: A Framework for Reasoning About Penalties

arXiv.org Artificial Intelligence

This paper presents a logic programming-based framework for policy-aware autonomous agents that can reason about potential penalties for non-compliance and act accordingly. While prior work has primarily focused on ensuring compliance, our approach considers scenarios where deviating from policies may be necessary to achieve high-stakes goals. Additionally, modeling non-compliant behavior can assist policymakers by simulating realistic human decision-making. Our framework extends Gelfond and Lobo's Authorization and Obligation Policy Language (AOPL) to incorporate penalties and integrates Answer Set Programming (ASP) for reasoning. Compared to previous approaches, our method ensures well-formed policies, accounts for policy priorities, and enhances explainability by explicitly identifying rule violations and their consequences. Building on the work of Harders and Inclezan, we introduce penalty-based reasoning to distinguish between non-compliant plans, prioritizing those with minimal repercussions. To support this, we develop an automated translation from the extended AOPL into ASP and refine ASP-based planning algorithms to account for incurred penalties. Experiments in two domains demonstrate that our framework generates higher-quality plans that avoid harmful actions while, in some cases, also improving computational efficiency. These findings underscore its potential for enhancing autonomous decision-making and informing policy refinement.