Bridging biomolecular modeling with natural language information, particularly through large language models (LLMs), has recently emerged as a promising interdisciplinary research area. LLMs, having been trained on large corpora of scientific documents, demonstrate significant potential in understanding and reasoning about biomolecules by providing enriched contextual and domain knowledge. However, the extent to which LLM-driven insights can improve performance on complex predictive tasks (e.g., toxicity) remains unclear. Further, the extent to which relevant knowledge can be extracted from LLMs also remains unknown. In this study, we present Molecule Caption Arena: the first comprehensive benchmark of LLM-augmented molecular property prediction. We evaluate over twenty LLMs, including both general-purpose and domain-specific molecule captioners, across diverse prediction tasks. To this goal, we introduce a novel, battle-based rating system. Our findings confirm the ability of LLM-extracted knowledge to enhance state-of-the-art molecular representations, with notable model-, prompt-, and dataset-specific variations. Code, resources, and data are available at github.com/Genentech/molcap-arena.

Seismic exploration is currently the most important method for understanding subsurface structures. However, due to surface conditions, seismic receivers may not be uniformly distributed along the measurement line, making the entire exploration work difficult to carry out. Previous deep learning methods for reconstructing seismic data often relied on additional datasets for training. While some existing methods do not require extra data, they lack constraints on the reconstruction data, leading to unstable reconstruction performance. In this paper, we proposed a zero-shot self-consistency learning strategy and employed an extremely lightweight network for seismic data reconstruction. Our method does not require additional datasets and utilizes the correlations among different parts of the data to design a self-consistency learning loss function, driving a network with only 90,609 learnable parameters. We applied this method to experiments on the USGS National Petroleum Reserve-Alaska public dataset and the results indicate that our proposed approach achieved good reconstruction results. Additionally, our method also demonstrates a certain degree of noise suppression, which is highly beneficial for large and complex seismic exploration tasks.

Dynamical systems theory has long provided a foundation for understanding evolving phenomena across scientific domains. Yet, the application of this theory to complex real-world systems remains challenging due to issues in mathematical modeling, nonlinearity, and high dimensionality. In this work, we introduce a data-driven computational framework to derive low-dimensional linear models for nonlinear dynamical systems directly from raw experimental data. This framework enables global stability analysis through interpretable linear models that capture the underlying system structure. Our approach employs time-delay embedding, physics-informed deep autoencoders, and annealing-based regularization to identify novel low-dimensional coordinate representations, unlocking insights across a variety of simulated and previously unstudied experimental dynamical systems. These new coordinate representations enable accurate long-horizon predictions and automatic identification of intricate invariant sets while providing empirical stability guarantees. Our method offers a promising pathway to analyze complex dynamical behaviors across fields such as physics, climate science, and engineering, with broad implications for understanding nonlinear systems in the real world.

Building energy modeling plays a vital role in optimizing the operation of building energy systems by providing accurate predictions of the building's real-world conditions. In this context, various techniques have been explored, ranging from traditional physics-based models to data-driven models. Recently, researchers are combining physics-based and data-driven models into hybrid approaches. This includes using the physics-based model output as additional data-driven input, learning the residual between physics-based model and real data, learning a surrogate of the physics-based model, or fine-tuning a surrogate model with real data. However, a comprehensive comparison of the inherent advantages of these hybrid approaches is still missing. The primary objective of this work is to evaluate four predominant hybrid approaches in building energy modeling through a real-world case study, with focus on indoor temperature dynamics. To achieve this, we devise three scenarios reflecting common levels of building documentation and sensor availability, assess their performance, and analyse their explainability using hierarchical Shapley values. The real-world study reveals three notable findings. First, greater building documentation and sensor availability lead to higher prediction accuracy for hybrid approaches. Second, the performance of hybrid approaches depend on the type of building room, but the residual approach using a Feedforward Neural Network as data-driven sub-model performs best on average across all rooms. This hybrid approach also demonstrates a superior ability to leverage the physics-based simulation from the physics-based sub-model. Third, hierarchical Shapley values prove to be an effective tool for explaining and improving hybrid models while accounting for input correlations.

Modeling subsurface fluid flow in porous media is crucial for applications such as oil and gas exploration. However, the inherent heterogeneity and multi-scale characteristics of these systems pose significant challenges in accurately reconstructing fluid flow behaviors. To address this issue, we proposed Fourier Preconditioner-based Hierarchical Multiscale Net (FP-HMsNet), an efficient hierarchical preconditioner-learner architecture that combines Fourier Neural Operators (FNO) with multi-scale neural networks to reconstruct multi-scale basis functions of high-dimensional subsurface fluid flow. Using a dataset comprising 102,757 training samples, 34,252 validation samples, and 34,254 test samples, we ensured the reliability and generalization capability of the model. Experimental results showed that FP-HMsNet achieved an MSE of 0.0036, an MAE of 0.0375, and an R2 of 0.9716 on the testing set, significantly outperforming existing models and demonstrating exceptional accuracy and generalization ability. Additionally, robustness tests revealed that the model maintained stability under various levels of noise interference. Ablation studies confirmed the critical contribution of the preconditioner and multi-scale pathways to the model's performance. Compared to current models, FP-HMsNet not only achieved lower errors and higher accuracy but also demonstrated faster convergence and improved computational efficiency, establishing itself as the state-of-the-art (SOTA) approach. This model offers a novel method for efficient and accurate subsurface fluid flow modeling, with promising potential for more complex real-world applications.

Financial AI empowers sophisticated approaches to financial market forecasting, portfolio optimization, and automated trading. This survey provides a systematic analysis of these developments across three primary dimensions: predictive models that capture complex market dynamics, decision-making frameworks that optimize trading and investment strategies, and knowledge augmentation systems that leverage unstructured financial information. We examine significant innovations including foundation models for financial time series, graph-based architectures for market relationship modeling, and hierarchical frameworks for portfolio optimization. Analysis reveals crucial trade-offs between model sophistication and practical constraints, particularly in high-frequency trading applications. We identify critical gaps and open challenges between theoretical advances and industrial implementation, outlining open challenges and opportunities for improving both model performance and practical applicability.

Hawkes processes are a class of past-dependent point processes, widely used in many applications such as seismology [Ogata, 1988], criminology [Olinde and Short, 2020] and neuroscience [Reynaud-Bouret et al., 2013] for their ability to capture complex dependence structures. In their multidimensional version [Ogata, 1988], Hawkes processes can model pairwise interactions between different types of events, allowing to recover a connectivity graph between different features. Originally developed by Hawkes [1971] in order to model self-exciting phenomena, where each event increases the probability of a new event occurring, many extensions have been proposed ever since. In particular, nonlinear Hawkes processes have been introduced notably to detect inhibiting interactions, when an event can decrease the probability of another one appearing. Hawkes processes with inhibition are notoriously more complicated to handle due to the loss of many properties of linear Hawkes processes such as the cluster representation and the branching structure of the process [Hawkes and Oakes, 1974]. Since the first article on nonlinear Hawkes processes [Brémaud and Massoulié, 1996] proving in particular their existence, many works have focused on inhibition in the past few years. Among them, limit theorems have been established in [Costa et al., 2020] while Duval et al. [2022] obtained mean-field results on the behaviour of two neuronal populations. Regarding statistical inference, in the frequentist setting we can mention the exact maximum likelihood procedure of Bonnet et al. [2023], the least-squares approach by Bacry et al. [2020] and the nonparametric approach based on Bernstein-type polynomials by Lemonnier and Vayatis [2014]. While the first one proposes an exact inference procedure, it is restricted to exponential kernels.

We present a new Lyapunov-based switching attitude controller for energy-efficient real-time selection of the torque inputted to an uncrewed aerial vehicle (UAV) during flight. The proposed method, using quaternions to describe the attitude of the controlled UAV, interchanges the stability properties of the two fixed points-one locally asymptotically stable and another unstable-of the resulting closed-loop (CL) switching dynamics of the system. In this approach, the switching events are triggered by the value of a compound energy-based function. To analyze and ensure the stability of the CL switching dynamics, we use classical nonlinear Lyapunov techniques, in combination with switching-systems theory. For this purpose, we introduce a new compound Lyapunov function (LF) that not only enables us to derive the conditions for CL asymptotic and exponential stability, but also provides us with an estimate of the CL system's region of attraction. This new estimate is considerably larger than those previously reported for systems of the type considered in this paper. To test and demonstrate the functionality, suitability, and performance of the proposed method, we present and discuss experimental data obtained using a 31-g quadrotor during the execution of high-speed yaw-tracking maneuvers. Also, we provide empirical evidence indicating that all the initial conditions chosen for these maneuvers, as estimated, lie inside the system's region of attraction. Last, experimental data obtained through these flight tests show that the proposed switching controller reduces the control effort by about 53%, on average, with respect to that corresponding to a commonly used benchmark control scheme, when executing a particular type of high-speed yaw-tracking maneuvers.

Designing devices for novel applications is oftentimes a time rigorous and resource-constrained process that requires utilizing computationally intensive simulations, device fabrication, and testing of the physical components in the application-specific environment. At the same time, customizing device characteristics to a particular application can allow for significant performance improvements. Automated codesign strategies are becoming increasingly popular with advancements in the artificial intelligence (AI) field that provide useful machine learning algorithms and frameworks [1-4]. Such codesign provides new opportunities to automatically customize devices for application-specific needs to maximize performance--whether that involves a particular capability, energy usage, latency, throughput, or even combinations of metrics. The operation of emerging devices, such as magnetic tunnel junctions (MTJs) [5-8], can be simulated using physics-based models that capture key behaviors based on materials and device properties.

This paper studies a new latency optimization problem in unmanned aerial vehicles (UAVs)-enabled federated learning (FL) with integrated sensing and communication. In this setup, distributed UAVs participate in model training using sensed data and collaborate with a base station (BS) serving as FL aggregator to build a global model. The objective is to minimize the FL system latency over UAV networks by jointly optimizing UAVs' trajectory and resource allocation of both UAVs and the BS. The formulated optimization problem is troublesome to solve due to its non-convexity. Hence, we develop a simple yet efficient iterative algorithm to find a high-quality approximate solution, by leveraging block coordinate descent and successive convex approximation techniques. Simulation results demonstrate the effectiveness of our proposed joint optimization strategy under practical parameter settings, saving the system latency up to 68.54\% compared to benchmark schemes.