A trained Large Language Model (LLM) contains much of human knowledge. Yet, it is difficult to gauge the extent or accuracy of that knowledge, as LLMs do not always ``know what they know'' and may even be actively misleading. In this work, we give a general method for detecting semantic concepts in the internal activations of LLMs. Furthermore, we show that our methodology can be easily adapted to steer LLMs toward desirable outputs. Our innovations are the following: (1) we use a nonlinear feature learning method to identify important linear directions for predicting concepts from each layer; (2) we aggregate features across layers to build powerful concept detectors and steering mechanisms. We showcase the power of our approach by attaining state-of-the-art results for detecting hallucinations, harmfulness, toxicity, and untruthful content on seven benchmarks. We highlight the generality of our approach by steering LLMs towards new concepts that, to the best of our knowledge, have not been previously considered in the literature, including: semantic disambiguation, human languages, programming languages, hallucinated responses, science subjects, poetic/Shakespearean English, and even multiple concepts simultaneously. Moreover, our method can steer concepts with numerical attributes such as product reviews. We provide our code (including a simple API for our methods) at https://github.com/dmbeaglehole/neural_controllers .

Materials design is an important component of modern science and technology, yet traditional approaches rely heavily on trial-and-error and can be inefficient. Computational techniques, enhanced by modern artificial intelligence (AI), have greatly accelerated the design of new materials. Among these approaches, inverse design has shown great promise in designing materials that meet specific property requirements. In this mini-review, we summarize key computational advancements for materials design over the past few decades. We follow the evolution of relevant materials design techniques, from high-throughput forward machine learning (ML) methods and evolutionary algorithms, to advanced AI strategies like reinforcement learning (RL) and deep generative models. We highlight the paradigm shift from conventional screening approaches to inverse generation driven by deep generative models. Finally, we discuss current challenges and future perspectives of materials inverse design. This review may serve as a brief guide to the approaches, progress, and outlook of designing future functional materials with technological relevance.

Multiscale simulations are indispensable for connecting microstructural features to the macroscopic behavior of polycrystalline materials, but their high computational demands limit their practicality. Deep material networks (DMNs) have been proposed as efficient surrogate models, yet they fall short of capturing texture evolution. To address this limitation, we propose the orientation-aware interaction-based deep material network (ODMN), which incorporates an orientation-aware mechanism and an interaction mechanism grounded in the Hill-Mandel principle. The orientation-aware mechanism learns the crystallographic textures, while the interaction mechanism captures stress-equilibrium directions among representative volume element (RVE) subregions, offering insight into internal microstructural mechanics. Notably, ODMN requires only linear elastic data for training yet generalizes effectively to complex nonlinear and anisotropic responses. Our results show that ODMN accurately predicts both mechanical responses and texture evolution under complex plastic deformation, thus expanding the applicability of DMNs to polycrystalline materials. By balancing computational efficiency with predictive fidelity, ODMN provides a robust framework for multiscale simulations of polycrystalline materials.

The most fundamental abstraction underlying all modern computers is the Turing Machine, that is if any modern computer can simulate a Turing Machine, an equivalence which is called Turing completeness, it is theoretically possible to achieve any task that can be algorithmically described by executing a series of discrete unit operations. In chemistry, the ability to program chemical processes is demanding because it is hard to ensure that the process can be understood at a high level of abstraction, and then reduced to practice. Herein we exploit the concept of Turing completeness applied to robotic platforms for chemistry that can be used to synthesise complex molecules through unit operations that execute chemical processes using a chemically-aware programming language, XDL. We leverage the concept of computability by computers to synthesizability of chemical compounds by automated synthesis machines. The results of an interactive demonstration of Turing completeness using the colour gamut and conditional logic are presented and examples of chemical use-cases are discussed. Over 16.7 million combinations of Red, Green, Blue (RGB) colour space were binned into 5 discrete values and measured over 10 regions of interest (ROIs), affording 78 million possible states per step and served as a proxy for conceptual, chemical space exploration. This formal description establishes a formal framework in future chemical programming languages to ensure complex logic operations are expressed and executed correctly, with the possibility of error correction, in the automated and autonomous pursuit of increasingly complex molecules.

This tutorial intends to introduce readers with a background in AI to quantum machine learning (QML) -- a rapidly evolving field that seeks to leverage the power of quantum computers to reshape the landscape of machine learning. For self-consistency, this tutorial covers foundational principles, representative QML algorithms, their potential applications, and critical aspects such as trainability, generalization, and computational complexity. In addition, practical code demonstrations are provided in https://qml-tutorial.github.io/ to illustrate real-world implementations and facilitate hands-on learning. Together, these elements offer readers a comprehensive overview of the latest advancements in QML. By bridging the gap between classical machine learning and quantum computing, this tutorial serves as a valuable resource for those looking to engage with QML and explore the forefront of AI in the quantum era.

In Distributed Manipulator Systems (DMS), decentralization is a highly desirable property as it promotes robustness and facilitates scalability by distributing computational burden and eliminating singular points of failure. However, current DMS typically utilize a centralized approach to sensing, such as single-camera computer vision systems. This centralization poses a risk to system reliability and offers a significant limiting factor to system size. In this work, we introduce a decentralized approach for sensing and in a Distributed Manipulator Systems using Neural Cellular Automata (NCA). Demonstrating a decentralized sensing in a hardware implementation, we present a novel inductive sensor board designed for distributed sensing and evaluate its ability to estimate global object properties, such as the geometric center, through local interactions and computations. Experiments demonstrate that NCA-based sensing networks accurately estimate object position at 0.24 times the inter sensor distance. They maintain resilience under sensor faults and noise, and scale seamlessly across varying network sizes. These findings underscore the potential of local, decentralized computations to enable scalable, fault-tolerant, and noise-resilient object property estimation in DMS

Navigating densely vegetated environments poses significant challenges for autonomous ground vehicles. Learning-based systems typically use prior and in-situ data to predict terrain traversability but often degrade in performance when encountering out-of-distribution elements caused by rapid environmental changes or novel conditions. This paper presents a novel, lidar-only, online adaptive traversability estimation (TE) method that trains a model directly on the robot using self-supervised data collected through robot-environment interaction. The proposed approach utilises a probabilistic 3D voxel representation to integrate lidar measurements and robot experience, creating a salient environmental model. To ensure computational efficiency, a sparse graph-based representation is employed to update temporarily evolving voxel distributions. Extensive experiments with an unmanned ground vehicle in natural terrain demonstrate that the system adapts to complex environments with as little as 8 minutes of operational data, achieving a Matthews Correlation Coefficient (MCC) score of 0.63 and enabling safe navigation in densely vegetated environments. This work examines different training strategies for voxel-based TE methods and offers recommendations for training strategies to improve adaptability. The proposed method is validated on a robotic platform with limited computational resources (25W GPU), achieving accuracy comparable to offline-trained models while maintaining reliable performance across varied environments.

Language models exhibit complex, diverse behaviors when prompted with free-form text, making it difficult to characterize the space of possible outputs. We study the problem of behavior elicitation, where the goal is to search for prompts that induce specific target behaviors (e.g., hallucinations or harmful responses) from a target language model. To navigate the exponentially large space of possible prompts, we train investigator models to map randomly-chosen target behaviors to a diverse distribution of outputs that elicit them, similar to amortized Bayesian inference. We do this through supervised fine-tuning, reinforcement learning via DPO, and a novel Frank-Wolfe training objective to iteratively discover diverse prompting strategies. Our investigator models surface a variety of effective and human-interpretable prompts leading to jailbreaks, hallucinations, and open-ended aberrant behaviors, obtaining a 100% attack success rate on a subset of AdvBench (Harmful Behaviors) and an 85% hallucination rate.

Building generalist models has recently demonstrated remarkable capabilities in diverse scientific domains. Within the realm of molecular learning, several studies have explored unifying diverse tasks across diverse domains. However, negative conflicts and interference between molecules and knowledge from different domain may have a worse impact in threefold. First, conflicting molecular representations can lead to optimization difficulties for the models. Second, mixing and scaling up training data across diverse tasks is inherently challenging. Third, the computational cost of refined pretraining is prohibitively high. To address these limitations, this paper presents Omni-Mol, a scalable and unified LLM-based framework for direct instruction tuning. Omni-Mol builds on three key components to tackles conflicts: (1) a unified encoding mechanism for any task input; (2) an active-learning-driven data selection strategy that significantly reduces dataset size; (3) a novel design of the adaptive gradient stabilization module and anchor-and-reconcile MoE framework that ensures stable convergence. Experimentally, Omni-Mol achieves state-of-the-art performance across 15 molecular tasks, demonstrates the presence of scaling laws in the molecular domain, and is supported by extensive ablation studies and analyses validating the effectiveness of its design. The code and weights of the powerful AI-driven chemistry generalist are open-sourced at: https://anonymous.4open.science/r/Omni-Mol-8EDB.

Continuing advances in frontier model research are paving the way for widespread deployment of AI agents. Meanwhile, global interest in building large, complex systems in software, manufacturing, energy and logistics has never been greater. Although AI driven system engineering holds tremendous promise, the static benchmarks dominating agent evaluations today fail to capture the crucial skills required for implementing dynamic systems, such as managing uncertain trade-offs and ensuring proactive adaptability. This position paper advocates for training and evaluating AI agents' system engineering abilities through automation-oriented sandbox games-particularly Factorio. By directing research efforts in this direction, we can equip AI agents with the specialized reasoning and long-horizon planning necessary to design, maintain, and optimize tomorrow's most demanding engineering projects.