It is desirable to coarsely classify short scientific texts, such as grant or publication abstracts, for strategic insight or research portfolio management. These texts efficiently transmit dense information to experts possessing a rich body of knowledge to aid interpretation. Yet this task is remarkably difficult to automate because of brevity and the absence of context. To address this gap, we have developed a novel approach to generate and appropriately assign coarse domain-specific labels. We show that a Large Language Model (LLM) can provide metadata essential to the task, in a process akin to the augmentation of supplemental knowledge representing human intuition, and propose a workflow. As a pilot study, we use a corpus of award abstracts from the National Aeronautics and Space Administration (NASA). We develop new assessment tools in concert with established performance metrics.

Advancements in lithium battery technology heavily rely on the design and engineering of electrolytes. However, current schemes for molecular design and recipe optimization of electrolytes lack an effective computational-experimental closed loop and often fall short in accurately predicting diverse electrolyte formulation properties. In this work, we introduce Uni-ELF, a novel multi-level representation learning framework to advance electrolyte design. Our approach involves two-stage pretraining: reconstructing three-dimensional molecular structures at the molecular level using the Uni-Mol model, and predicting statistical structural properties (e.g., radial distribution functions) from molecular dynamics simulations at the mixture level. Through this comprehensive pretraining, Uni-ELF is able to capture intricate molecular and mixture-level information, which significantly enhances its predictive capability. As a result, Uni-ELF substantially outperforms state-of-the-art methods in predicting both molecular properties (e.g., melting point, boiling point, synthesizability) and formulation properties (e.g., conductivity, Coulombic efficiency). Moreover, Uni-ELF can be seamlessly integrated into an automatic experimental design workflow. We believe this innovative framework will pave the way for automated AI-based electrolyte design and engineering.

Since proposed, spiking neural networks (SNNs) gain recognition for their high performance, low power consumption and enhanced biological interpretability. However, while bringing these advantages, the binary nature of spikes also leads to considerable information loss in SNNs, ultimately causing performance degradation. We claim that the limited expressiveness of current binary spikes, resulting in substantial information loss, is the fundamental issue behind these challenges. To alleviate this, our research introduces a multi-bit information transmission mechanism for SNNs. This mechanism expands the output of spiking neurons from the original single bit to multiple bits, enhancing the expressiveness of the spikes and reducing information loss during the forward process, while still maintaining the low energy consumption advantage of SNNs. For SNNs, this represents a new paradigm of information transmission. Moreover, to further utilize the limited spikes, we extract effective signals from the previous layer to re-stimulate the neurons, thus encouraging full spikes emission across various bit levels. We conducted extensive experiments with our proposed method using both direct training method and ANN-SNN conversion method, and the results show consistent performance improvements.

Operational meteorological forecasting has long relied on physics-based numerical weather prediction (NWP) models. Recently, this landscape has been disrupted by the advent of data-driven artificial intelligence (AI)-based weather models, which offer tremendous computational performance and competitive forecasting skill. However, data-driven models for medium-range forecasting generally suffer from major limitations, including low effective resolution and a narrow range of predicted variables. This study illustrates the relative strengths and weaknesses of these competing paradigms using the GEM (Global Environmental Multiscale) and GraphCast models to represent physics-based and AI-based approaches, respectively. By analyzing global predictions from these two models against observations and analyses in both physical and spectral spaces, this study demonstrates that GraphCast-predicted large scales outperform GEM, particularly for longer lead times. Building on this insight, a hybrid NWP-AI system is proposed, wherein GEM-predicted large-scale state variables are spectrally nudged toward GraphCast predictions, while allowing GEM to freely generate fine-scale details critical for weather extremes. Results indicate that this hybrid approach is capable of leveraging the strengths of GraphCast to enhance the prediction skill of the GEM model. Importantly, trajectories of tropical cyclones are predicted with enhanced accuracy without significant changes in intensity. Furthermore, this new hybrid system ensures that meteorologists have access to a complete set of forecast variables, including those relevant for high-impact weather events.

Modeling thermal states for complex space missions, such as the surface exploration of airless bodies, requires high computation, whether used in ground-based analysis for spacecraft design or during onboard reasoning for autonomous operations. For example, a finite-element thermal model with hundreds of elements can take significant time to simulate, which makes it unsuitable for onboard reasoning during time-sensitive scenarios such as descent and landing, proximity operations, or in-space assembly. Further, the lack of fast and accurate thermal modeling drives thermal designs to be more conservative and leads to spacecraft with larger mass and higher power budgets. The emerging paradigm of physics-informed machine learning (PIML) presents a class of hybrid modeling architectures that address this challenge by combining simplified physics models with machine learning (ML) models resulting in models which maintain both interpretability and robustness. Such techniques enable designs with reduced mass and power through onboard thermal-state estimation and control and may lead to improved onboard handling of off-nominal states, including unplanned down-time. The PIML model or hybrid model presented here consists of a neural network which predicts reduced nodalizations (distribution and size of coarse mesh) given on-orbit thermal load conditions, and subsequently a (relatively coarse) finite-difference model operates on this mesh to predict thermal states. We compare the computational performance and accuracy of the hybrid model to a data-driven neural net model, and a high-fidelity finite-difference model of a prototype Earth-orbiting small spacecraft. The PIML based active nodalization approach provides significantly better generalization than the neural net model and coarse mesh model, while reducing computing cost by up to 1.7x compared to the high-fidelity model.

The development of data-driven approaches for solving differential equations has been followed by a plethora of applications in science and engineering across a multitude of disciplines and remains a central focus of active scientific inquiry. However, a large body of natural phenomena incorporates memory effects that are best described via fractional integro-differential equations (FIDEs), in which the integral or differential operators accept non-integer orders. Addressing the challenges posed by nonlinear FIDEs is a recognized difficulty, necessitating the application of generic methods with immediate practical relevance. This work introduces the Universal Fractional Integro-Differential Equation Solvers (UniFIDES), a comprehensive machine learning platform designed to expeditiously solve a variety of FIDEs in both forward and inverse directions, without the need for ad hoc manipulation of the equations. The effectiveness of UniFIDES is demonstrated through a collection of integer-order and fractional problems in science and engineering. Our results highlight UniFIDES' ability to accurately solve a wide spectrum of integro-differential equations and offer the prospect of using machine learning platforms universally for discovering and describing dynamical and complex systems.

Stability is a basic requirement when studying the behavior of dynamical systems. However, stabilizing dynamical systems via reinforcement learning is challenging because only little data can be collected over short time horizons before instabilities are triggered and data become meaningless. This work introduces a reinforcement learning approach that is formulated over latent manifolds of unstable dynamics so that stabilizing policies can be trained from few data samples. The unstable manifolds are minimal in the sense that they contain the lowest dimensional dynamics that are necessary for learning policies that guarantee stabilization. This is in stark contrast to generic latent manifolds that aim to approximate all -- stable and unstable -- system dynamics and thus are higher dimensional and often require higher amounts of data. Experiments demonstrate that the proposed approach stabilizes even complex physical systems from few data samples for which other methods that operate either directly in the system state space or on generic latent manifolds fail.

Southeast Asia (SEA) is a region rich in linguistic diversity and cultural variety, with over 1,300 indigenous languages and a population of 671 million people. However, prevailing AI models suffer from a significant lack of representation of texts, images, and audio datasets from SEA, compromising the quality of AI models for SEA languages. Evaluating models for SEA languages is challenging due to the scarcity of high-quality datasets, compounded by the dominance of English training data, raising concerns about potential cultural misrepresentation. To address these challenges, we introduce SEACrowd, a collaborative initiative that consolidates a comprehensive resource hub that fills the resource gap by providing standardized corpora in nearly 1,000 SEA languages across three modalities. Through our SEACrowd benchmarks, we assess the quality of AI models on 36 indigenous languages across 13 tasks, offering valuable insights into the current AI landscape in SEA. Furthermore, we propose strategies to facilitate greater AI advancements, maximizing potential utility and resource equity for the future of AI in SEA.

Particle-based fluid simulations have emerged as a powerful tool for solving the Navier-Stokes equations, especially in cases that include intricate physics and free surfaces. The recent addition of machine learning methods to the toolbox for solving such problems is pushing the boundary of the quality vs. speed tradeoff of such numerical simulations. In this work, we lead the way to Lagrangian fluid simulators compatible with deep learning frameworks, and propose JAX-SPH - a Smoothed Particle Hydrodynamics (SPH) framework implemented in JAX. JAX-SPH builds on the code for dataset generation from the LagrangeBench project (Toshev et al., 2023) and extends this code in multiple ways: (a) integration of further key SPH algorithms, (b) restructuring the code toward a Python package, (c) verification of the gradients through the solver, and (d) demonstration of the utility of the gradients for solving inverse problems as well as a Solver-in-the-Loop application. Our code is available at https://github.com/tumaer/jax-sph.

Mathematical models describing the behavior of such processes can be classified concerning their degree of reliance on physical/chemical knowledge or data into three categories: (1) white-box or first-principle or mechanistic models, (2) black-box or data-driven models, and (3) gray-box or hybrid models (Zendehboudi et al., 2018; Marquardt, 1996). Black-box modeling relies on (measurement) data to establish a predictive relation between process inputs and outputs, thus avoiding the need for a mechanistic process description. In recent years, approaches involving deep neural networks (DNNs) have become particularly prominent data-driven models for process operations. DNNs can model nonlinear dependencies between multiple inputs and outputs (Goodfellow et al., 2016) but require extensive training data and often fail to make physically consistent predictions in scientific or engineering applications (Zendehboudi et al., 2018). In contrast, mechanistic process models are based on the governing physical and chemical laws of a system and comprise relatively few parameters that need to be estimated from data (von Stosch et al., 2014).