Efficient CO2 capture is vital for mitigating climate change, with amine-based solvents being widely used due to their strong reactivity with CO2. However, optimizing key properties such as basicity, viscosity, and absorption capacity remains challenging, as traditional methods rely on labor-intensive experimentation and predefined chemical databases, limiting the exploration of novel solutions. Here, SAGE-Amine was introduced, a generative modeling approach that integrates Scoring-Assisted Generative Exploration (SAGE) with quantitative structure-property relationship models to design new amines tailored for CO2 capture. Unlike conventional virtual screening restricted to existing compounds, SAGE-Amine generates novel amines by leveraging autoregressive natural language processing models trained on amine datasets. SAGE-Amine identified known amines for CO2 capture from scratch and successfully performed single-property optimization, increasing basicity or reducing viscosity or vapor pressure. Furthermore, it facilitated multi-property optimization, simultaneously achieving high basicity with low viscosity and vapor pressure. The 10 top-ranked amines were suggested using SAGE-Amine and their thermodynamic properties were further assessed using COSMO-RS simulations, confirming their potential for CO2 capture. These results highlight the potential of generative modeling in accelerating the discovery of amine solvents and expanding the possibilities for industrial CO2 capture applications.

Dynamic downscaling typically involves using numerical weather prediction (NWP) solvers to refine coarse data to higher spatial resolutions. Data-driven models such as FourCastNet have emerged as a promising alternative to the traditional NWP models for forecasting. Once these models are trained, they are capable of delivering forecasts in a few seconds, thousands of times faster compared to classical NWP models. However, as the lead times, and, therefore, their forecast window, increase, these models show instability in that they tend to diverge from reality. In this paper, we propose to use data assimilation approaches to stabilize them when used for downscaling tasks. Data assimilation uses information from three different sources, namely an imperfect computational model based on partial differential equations (PDE), from noisy observations, and from an uncertainty-reflecting prior. In this work, when carrying out dynamic downscaling, we replace the computationally expensive PDE-based NWP models with FourCastNet in a ``weak-constrained 4DVar framework" that accounts for the implied model errors. We demonstrate the efficacy of this approach for a hurricane-tracking problem; moreover, the 4DVar framework naturally allows the expression and quantification of uncertainty. We demonstrate, using ERA5 data, that our approach performs better than the ensemble Kalman filter (EnKF) and the unstabilized FourCastNet model, both in terms of forecast accuracy and forecast uncertainty.

Accurate simulations of oil spill trajectories are essential for supporting practitioners' response and mitigating environmental and socioeconomic impacts. Numerical models, such as MEDSLIK-II, simulate advection, dispersion, and transformation processes of oil particles. However, simulations heavily rely on accurate parameter tuning, still based on expert knowledge and manual calibration. To overcome these limitations, we integrate the MEDSLIK-II numerical oil spill model with a Bayesian optimization framework to iteratively estimate the best physical parameter configuration that yields simulation closer to satellite observations of the slick. We focus on key parameters, such as horizontal diffusivity and drift factor, maximizing the Fraction Skill Score (FSS) as a measure of spatio-temporal overlap between simulated and observed oil distributions. We validate the framework for the Baniyas oil incident that occurred in Syria between August 23 and September 4, 2021, which released over 12,000 $m^3$ of oil. We show that, on average, the proposed approach systematically improves the FSS from 5.82% to 11.07% compared to control simulations initialized with default parameters. The optimization results in consistent improvement across multiple time steps, particularly during periods of increased drift variability, demonstrating the robustness of our method in dynamic environmental conditions.

Unlike traditional time-series forecasting methods that require extensive in-task data for training, zero-shot forecasting can directly predict future values given a target time series without additional training data. Current zero-shot approaches primarily rely on pre-trained generalized models, with their performance often depending on the variety and relevance of the pre-training data, which can raise privacy concerns. Instead of collecting diverse pre-training data, we introduce SeqFusion in this work, a novel framework that collects and fuses diverse pre-trained models (PTMs) sequentially for zero-shot forecasting. Based on the specific temporal characteristics of the target time series, SeqFusion selects the most suitable PTMs from a batch of pre-collected PTMs, performs sequential predictions, and fuses all the predictions while using minimal data to protect privacy. Each of these PTMs specializes in different temporal patterns and forecasting tasks, allowing SeqFusion to select by measuring distances in a shared representation space of the target time series with each PTM. Experiments demonstrate that SeqFusion achieves competitive accuracy in zero-shot forecasting compared to state-of-the-art methods.

Large language models (LLMs) have demonstrated remarkable proficiency in mainstream academic disciplines such as mathematics, physics, and computer science. However, human knowledge encompasses over 200 specialized disciplines, far exceeding the scope of existing benchmarks. The capabilities of LLMs in many of these specialized fields-particularly in light industry, agriculture, and service-oriented disciplines-remain inadequately evaluated. To address this gap, we present SuperGPQA, a comprehensive benchmark that evaluates graduate-level knowledge and reasoning capabilities across 285 disciplines. Our benchmark employs a novel Human-LLM collaborative filtering mechanism to eliminate trivial or ambiguous questions through iterative refinement based on both LLM responses and expert feedback. Our experimental results reveal significant room for improvement in the performance of current state-of-the-art LLMs across diverse knowledge domains (e.g., the reasoning-focused model DeepSeek-R1 achieved the highest accuracy of 61.82% on SuperGPQA), highlighting the considerable gap between current model capabilities and artificial general intelligence. Additionally, we present comprehensive insights from our management of a large-scale annotation process, involving over 80 expert annotators and an interactive Human-LLM collaborative system, offering valuable methodological guidance for future research initiatives of comparable scope.

The highly nonlinear dynamics of vehicles present a major challenge for the practical implementation of optimal and Model Predictive Control (MPC) approaches in path planning and following. Koopman operator theory offers a global linear representation of nonlinear dynamical systems, making it a promising framework for optimization-based vehicle control. This paper introduces a novel deep learning-based Koopman modeling approach that employs deep neural networks to capture the full vehicle dynamics-from pedal and steering inputs to chassis states-within a curvilinear Frenet frame. The superior accuracy of the Koopman model compared to identified linear models is shown for a double lane change maneuver. Furthermore, it is shown that an MPC controller deploying the Koopman model provides significantly improved performance while maintaining computational efficiency comparable to a linear MPC.

In the context of global warming, even relatively cooler countries like the UK are experiencing a rise in cooling demand, particularly in southern regions such as London. This growing demand, especially during the summer months, presents significant challenges for energy management systems. Accurately predicting cooling demand in urban domestic buildings is essential for maintaining energy efficiency. This study introduces a generalised framework for developing high-resolution Long Short-Term Memory (LSTM) and Gated Recurrent Unit (GRU) networks using physical model-based summer cooling demand data. To maximise the predictive capability and generalisation ability of the models under limited data scenarios, four distinct data partitioning strategies were implemented, including the extrapolation, month-based interpolation, global interpolation, and day-based interpolation. Bayesian Optimisation (BO) was then applied to fine-tune the hyper-parameters, substantially improving the framework predictive accuracy. Results show that the day-based interpolation GRU model demonstrated the best performance due to its ability to retain both the data randomness and the time sequence continuity characteristics. This optimal model achieves a Root Mean Squared Error (RMSE) of 2.22%, a Mean Absolute Error (MAE) of 0.87%, and a coefficient of determination (R square) of 0.9386 on the test set. The generalisation ability of this framework was further evaluated by forecasting.

Since its origin in the thermodynamics of the 19th century, the concept of entropy has also permeated other fields of physics and mathematics, such as Classical and Quantum Statistical Mechanics, Information Theory, Probability Theory, Ergodic Theory and the Theory of Dynamical Systems. Specifically, we are referring to the classical entropies: the Boltzmann-Gibbs, von Neumann, Shannon, Kolmogorov-Sinai and topological entropies. In addition to their common name, which is historically justified (as we briefly describe in this review), other commonality of the classical entropies is the important role that they have played and are still playing in the theory and applications of their respective fields and beyond. Therefore, it is not surprising that, in the course of time, many other instances of the overarching concept of entropy have been proposed, most of them tailored to specific purposes. Following the current usage, we will refer to all of them, whether classical or new, simply as entropies. Precisely, the subject of this review is their applications in data analysis and machine learning. The reason for these particular applications is that entropies are very well suited to characterize probability mass distributions, typically generated by finite-state processes or symbolized signals. Therefore, we will focus on entropies defined as positive functionals on probability mass distributions and provide an axiomatic characterization that goes back to Shannon and Khinchin. Given the plethora of entropies in the literature, we have selected a representative group, including the classical ones. The applications summarized in this review finely illustrate the power and versatility of entropy in data analysis and machine learning.

Discovering physical laws from data is a fundamental challenge in scientific research, particularly when high-quality data are scarce or costly to obtain. Traditional methods for identifying dynamical systems often struggle with noise sensitivity, inefficiency in data usage, and the inability to quantify uncertainty effectively. To address these challenges, we propose Langevin-Assisted Active Physical Discovery (LAPD), a Bayesian framework that integrates replica-exchange stochastic gradient Langevin Monte Carlo to simultaneously enable efficient system identification and robust uncertainty quantification (UQ). By balancing gradient-driven exploration in coefficient space and generating an ensemble of candidate models during exploitation, LAPD achieves reliable, uncertainty-aware identification with noisy data. In the face of data scarcity, the probabilistic foundation of LAPD further promotes the integration of active learning (AL) via a hybrid uncertainty-space-filling acquisition function. This strategy sequentially selects informative data to reduce data collection costs while maintaining accuracy. We evaluate LAPD on diverse nonlinear systems such as the Lotka-Volterra, Lorenz, Burgers, and Convection-Diffusion equations, demonstrating its robustness with noisy and limited data as well as superior uncertainty calibration compared to existing methods. The AL extension reduces the required measurements by around 60% for the Lotka-Volterra system and by around 40% for Burgers' equation compared to random data sampling, highlighting its potential for resource-constrained experiments. Our framework establishes a scalable, uncertainty-aware methodology for data-efficient discovery of dynamical systems, with broad applicability to problems where high-fidelity data acquisition is prohibitively expensive.

Autonomous driving has the potential to set the stage for more efficient future mobility, requiring the research domain to establish trust through safe, reliable and transparent driving. Large Language Models (LLMs) possess reasoning capabilities and natural language understanding, presenting the potential to serve as generalized decision-makers for ego-motion planning that can interact with humans and navigate environments designed for human drivers. While this research avenue is promising, current autonomous driving approaches are challenged by combining 3D spatial grounding and the reasoning and language capabilities of LLMs. We introduce BEVDriver, an LLM-based model for end-to-end closed-loop driving in CARLA that utilizes latent BEV features as perception input. BEVDriver includes a BEV encoder to efficiently process multi-view images and 3D LiDAR point clouds. Within a common latent space, the BEV features are propagated through a Q-Former to align with natural language instructions and passed to the LLM that predicts and plans precise future trajectories while considering navigation instructions and critical scenarios. On the LangAuto benchmark, our model reaches up to 18.9% higher performance on the Driving Score compared to SoTA methods.