Machine learning interatomic potentials (MLIPs) balance high accuracy and lower costs compared to density functional theory calculations, but their performance often depends on the size and diversity of training datasets. Large datasets improve model accuracy and generalization but are computationally expensive to produce and train on, while smaller datasets risk discarding rare but important atomic environments and compromising MLIP accuracy/reliability. Here, we develop an information-theoretical framework to quantify the efficiency of dataset compression methods and propose an algorithm that maximizes this efficiency. By framing atomistic dataset compression as an instance of the minimum set cover (MSC) problem over atom-centered environments, our method identifies the smallest subset of structures that contains as much information as possible from the original dataset while pruning redundant information. The approach is extensively demonstrated on the GAP-20 and TM23 datasets, and validated on 64 varied datasets from the ColabFit repository. Across all cases, MSC consistently retains outliers, preserves dataset diversity, and reproduces the long-tail distributions of forces even at high compression rates, outperforming other subsampling methods. Furthermore, MLIPs trained on MSC-compressed datasets exhibit reduced error for out-of-distribution data even in low-data regimes. We explain these results using an outlier analysis and show that such quantitative conclusions could not be achieved with conventional dimensionality reduction methods. The algorithm is implemented in the open-source QUESTS package and can be used for several tasks in atomistic modeling, from data subsampling, outlier detection, and training improved MLIPs at a lower cost.

Artificial intelligence (AI) is reshaping how research is conceived, conducted, and communicated across fields from chemistry to biomedicine. This commentary examines how AI is transforming the research workflow. AI systems now help researchers manage the information deluge, filtering the literature, surfacing cross-disciplinary links for ideas and collaborations, generating hypotheses, and designing and executing experiments. These developments mark a shift from AI as a mere computational tool to AI as an active collaborator in science. Yet this transformation demands thoughtful integration and governance. We argue that at this time AI must augment but not replace human judgment in academic workflows such as peer review, ethical evaluation, and validation of results. This paper calls for the deliberate adoption of AI within the scientific practice through policies that promote transparency, reproducibility, and accountability.

We present OpenSR-SRGAN, an open and modular framework for single-image super-resolution in Earth Observation. The software provides a unified implementation of SRGAN-style models that is easy to configure, extend, and apply to multispectral satellite data such as Sentinel-2. Instead of requiring users to modify model code, OpenSR-SRGAN exposes generators, discriminators, loss functions, and training schedules through concise configuration files, making it straightforward to switch between architectures, scale factors, and band setups. The framework is designed as a practical tool and benchmark implementation rather than a state-of-the-art model. It ships with ready-to-use configurations for common remote sensing scenarios, sensible default settings for adversarial training, and built-in hooks for logging, validation, and large-scene inference. By turning GAN-based super-resolution into a configuration-driven workflow, OpenSR-SRGAN lowers the entry barrier for researchers and practitioners who wish to experiment with SRGANs, compare models in a reproducible way, and deploy super-resolution pipelines across diverse Earth-observation datasets.

Recent advances in closed-loop planning benchmarks have significantly improved the evaluation of autonomous vehicles. However, existing benchmarks still rely on rule-based reactive agents such as the Intelligent Driver Model (IDM), which lack behavioral diversity and fail to capture realistic human interactions, leading to oversimplified traffic dynamics. To address these limitations, we present nuPlan-R, a new reactive closed-loop planning benchmark that integrates learning-based reactive multi-agent simulation into the nuPlan framework. Our benchmark replaces the rule-based IDM agents with noise-decoupled diffusion-based reactive agents and introduces an interaction-aware agent selection mechanism to ensure both realism and computational efficiency. Furthermore, we extend the benchmark with two additional metrics to enable a more comprehensive assessment of planning performance. Extensive experiments demonstrate that our reactive agent model produces more realistic, diverse, and human-like traffic behaviors, leading to a benchmark environment that better reflects real-world interactive driving. We further reimplement a collection of rule-based, learning-based, and hybrid planning approaches within our nuPlan-R benchmark, providing a clearer reflection of planner performance in complex interactive scenarios and better highlighting the advantages of learning-based planners in handling complex and dynamic scenarios. These results establish nuPlan-R as a new standard for fair, reactive, and realistic closed-loop planning evaluation. We will open-source the code for the new benchmark.

Solar thermal systems (STS) present a promising avenue for low-carbon heat generation, with a well-running system providing heat at minimal cost and carbon emissions. However, STS can exhibit faults due to improper installation, maintenance, or operation, often resulting in a substantial reduction in efficiency or even damage to the system. As monitoring at the individual level is economically prohibitive for small-scale systems, automated monitoring and fault detection should be used to address such issues. Recent advances in data-driven anomaly detection, particularly in time series analysis, offer a cost-effective solution by leveraging existing sensors to identify abnormal system states. Here, we propose a probabilistic reconstruction-based framework for anomaly detection. We evaluate our method on the publicly available PaSTS dataset of operational domestic STS, which features real-world complexities and diverse fault types. Our experiments show that reconstruction-based methods can detect faults in domestic STS both qualitatively and quantitatively, while generalizing to previously unseen systems. We also demonstrate that our model outperforms both simple and more complex deep learning baselines. Additionally, we show that heteroscedastic uncertainty estimation is essential to fault detection performance. Finally, we discuss the engineering overhead required to unlock these improvements and make a case for simple deep learning models.

Dynamic Bayesian networks (DBNs) are compact graphical representations used to model probabilistic systems where interdependent random variables and their distributions evolve over time. In this paper, we study the verification of the evolution of conditional-independence (CI) propositions against temporal logic specifications. To this end, we consider two specification formalisms over CI propositions: linear temporal logic (LTL), and non-deterministic Büchi automata (NBAs). This problem has two variants. Stochastic CI properties take the given concrete probability distributions into account, while structural CI properties are viewed purely in terms of the graphical structure of the DBN. We show that deciding if a stochastic CI proposition eventually holds is at least as hard as the Skolem problem for linear recurrence sequences, a long-standing open problem in number theory. On the other hand, we show that verifying the evolution of structural CI propositions against LTL and NBA specifications is in PSPACE, and is NP- and coNP-hard. We also identify natural restrictions on the graphical structure of DBNs that make the verification of structural CI properties tractable.

I n light of this, we introduce MA TAI, a generalist ML framework for alloy property prediction and inverse design. Unlike task - specific models, MA TAI integrate s domain knowledge from diverse alloy systems and support s multi - objective, constraint - aware optimization across broad compositional spaces . The framework consists of four core components: 1) a holistic alloy database containing over 10,000 experimentally verified compositions, aggregated from open databases, literature, and in - house experiments; 2) foundational property predictor s capable of estimating multiple alloy properties such as density, yield strength (YS), ultimate tensile s trength (UTS), and elongation directly from alloy compositions; 3) a generalist alloy designer that performs constrained optimization over multiple objectives, enabling the discovery of promising alloy candidates without exhaustive searches; and 4) an iterative AI - experiment feedback loop that continuously refines the model through experimental validation of AI - generated candidates . To demonstrate the effectiveness and robustness of MA TAI, we apply the framework to the titanium (Ti) - based alloys, a canonical aerospace alloy system valued for its low density with high strength . Using MA TAI, we identifi ed novel compositions that achieve high strength (>1000 MPa) and moderate elongation (>5%) while retaining a low density (< 4.45 g/cm

Evaluating large language models (LLMs) for instrument control requires methods that go beyond standard, stateless algorithmic benchmarks, since the behavior of physical systems cannot be fully captured by unit tests alone. Here we introduce EnvTrace, a simulation-based method that evaluates execution traces to assess semantic code equivalence. EnvTrace is demonstrated with a beamline control-logic digital twin to facilitate the evaluation of instrument control code, with the digital twin itself also enabling the pre-execution validation of live experiments. Over 30 LLMs were evaluated using trace alignment to generate a multi-faceted score for functional correctness across key behavioral dimensions, showing that many top-tier models can approach human-level performance in rapid control-code generation. This is a first step toward a broader vision where LLMs and digital twins work symbiotically: LLMs providing intuitive control and agentic orchestration, and digital twins offering safe and high-fidelity environments, paving the way towards autonomous embodied AI.

Time series forecasting is essential across diverse domains. While MLP-based methods have gained attention for achieving Transformer-comparable performance with fewer parameters and better robustness, they face critical limitations including loss of weak seasonal signals, capacity constraints in weight-sharing MLPs, and insufficient channel fusion in channel-independent strategies. To address these challenges, we propose MDMLP-EIA (Multi-domain Dynamic MLPs with Energy Invariant Attention) with three key innovations. First, we develop an adaptive fused dual-domain seasonal MLP that categorizes seasonal signals into strong and weak components. It employs an adaptive zero-initialized channel fusion strategy to minimize noise interference while effectively integrating predictions. Second, we introduce an energy invariant attention mechanism that adaptively focuses on different feature channels within trend and seasonal predictions across time steps. This mechanism maintains constant total signal energy to align with the decomposition-prediction-reconstruction framework and enhance robustness against disturbances. Third, we propose a dynamic capacity adjustment mechanism for channel-independent MLPs. This mechanism scales neuron count with the square root of channel count, ensuring sufficient capacity as channels increase. Extensive experiments across nine benchmark datasets demonstrate that MDMLP-EIA achieves state-of-the-art performance in both prediction accuracy and computational efficiency.

Amphibians adapt their morphologies and motions to accommodate movement in both terrestrial and aquatic environments. Inspired by these biological features, we present PuffyBot, an untethered shape morphing robot capable of changing its body morphology to navigate multiple environments. Our robot design leverages a scissor-lift mechanism driven by a linear actuator as its primary structure to achieve shape morphing. The transformation enables a volume change from 255.00 cm3 to 423.75 cm3, modulating the buoyant force to counteract a downward force of 3.237 N due to 330 g mass of the robot. A bell-crank linkage is integrated with the scissor-lift mechanism, which adjusts the servo-actuated limbs by 90 degrees, allowing a seamless transition between crawling and swimming modes. The robot is fully waterproof, using thermoplastic polyurethane (TPU) fabric to ensure functionality in aquatic environments. The robot can operate untethered for two hours with an onboard battery of 1000 mA h. Our experimental results demonstrate multi-environment locomotion, including crawling on the land, crawling on the underwater floor, swimming on the water surface, and bimodal buoyancy adjustment to submerge underwater or resurface. These findings show the potential of shape morphing to create versatile and energy efficient robotic platforms suitable for diverse environments.