Neurosymbolic AI combines the interpretability, parsimony, and explicit reasoning of classical symbolic approaches with the statistical learning of data-driven neural approaches. Models and policies that are simultaneously differentiable and interpretable may be key enablers of this marriage. This paper demonstrates three pathways to implementing such models and policies in a real-world reinforcement learning setting. Specifically, we study a broad class of neural networks that build interpretable semantics directly into their architecture. We reveal and highlight both the potential and the essential difficulties of combining logic, simulation, and learning. One lesson is that learning benefits from continuity and differentiability, but classical logic is discrete and non-differentiable. The relaxation to real-valued, differentiable representations presents a trade-off; the more learnable, the less interpretable. Another lesson is that using logic in the context of a numerical simulation involves a non-trivial mapping from raw (e.g., real-valued time series) simulation data to logical predicates. Some open questions this note exposes include: What are the limits of rule-based controllers, and how learnable are they? Do the differentiable interpretable approaches discussed here scale to large, complex, uncertain systems? Can we truly achieve interpretability? We highlight these and other themes across the three approaches.

Although the finite element approach of the Ice-sheet and Sea-level System Model (ISSM) solves ice dynamics problems governed by Stokes equations quickly and accurately, such numerical modeling requires intensive computation on central processing units (CPU). In this study, we develop graph neural networks (GNN) as fast surrogate models to preserve the finite element structure of ISSM. Using the 20-year transient simulations in the Pine Island Glacier (PIG), we train and test three GNNs: graph convolutional network (GCN), graph attention network (GAT), and equivariant graph convolutional network (EGCN). These GNNs reproduce ice thickness and velocity with better accuracy than the classic convolutional neural network (CNN) and multi-layer perception (MLP). In particular, GNNs successfully capture the ice mass loss and acceleration induced by higher basal melting rates in the PIG. When our GNN emulators are implemented on graphic processing units (GPUs), they show up to 50 times faster computational time than the CPU-based ISSM simulation.

Large Language Models (LLMs) create exciting possibilities for powerful language processing tools to accelerate research in materials science. While LLMs have great potential to accelerate materials understanding and discovery, they currently fall short in being practical materials science tools. In this position paper, we show relevant failure cases of LLMs in materials science that reveal current limitations of LLMs related to comprehending and reasoning over complex, interconnected materials science knowledge. Given those shortcomings, we outline a framework for developing Materials Science LLMs (MatSci-LLMs) that are grounded in materials science knowledge and hypothesis generation followed by hypothesis testing. The path to attaining performant MatSci-LLMs rests in large part on building high-quality, multi-modal datasets sourced from scientific literature where various information extraction challenges persist. As such, we describe key materials science information extraction challenges which need to be overcome in order to build large-scale, multi-modal datasets that capture valuable materials science knowledge. Finally, we outline a roadmap for applying future MatSci-LLMs for real-world materials discovery via: 1. Automated Knowledge Base Generation; 2. Automated In-Silico Material Design; and 3. MatSci-LLM Integrated Self-Driving Materials Laboratories.

In response to the global shift towards renewable energy resources, the production of green hydrogen through electrolysis is emerging as a promising solution. Modular electrolysis plants, designed for flexibility and scalability, offer a dynamic response to the increasing demand for hydrogen while accommodating the fluctuations inherent in renewable energy sources. However, optimizing their operation is challenging, especially when a large number of electrolysis modules needs to be coordinated, each with potentially different characteristics. To address these challenges, this paper presents a decentralized scheduling model to optimize the operation of modular electrolysis plants using the Alternating Direction Method of Multipliers. The model aims to balance hydrogen production with fluctuating demand, to minimize the marginal Levelized Cost of Hydrogen (mLCOH), and to ensure adaptability to operational disturbances. A case study validates the accuracy of the model in calculating mLCOH values under nominal load conditions and demonstrates its responsiveness to dynamic changes, such as electrolyzer module malfunctions and scale-up scenarios.

Automation is one of the cornerstones of contemporary material discovery. Bayesian optimization (BO) is an essential part of such workflows, enabling scientists to leverage prior domain knowledge into efficient exploration of a large molecular space. While such prior knowledge can take many forms, there has been significant fanfare around the ancillary scientific knowledge encapsulated in large language models (LLMs). However, existing work thus far has only explored LLMs for heuristic materials searches. Indeed, recent work obtains the uncertainty estimate -- an integral part of BO -- from point-estimated, non-Bayesian LLMs. In this work, we study the question of whether LLMs are actually useful to accelerate principled Bayesian optimization in the molecular space. We take a sober, dispassionate stance in answering this question. This is done by carefully (i) viewing LLMs as fixed feature extractors for standard but principled BO surrogate models and by (ii) leveraging parameter-efficient finetuning methods and Bayesian neural networks to obtain the posterior of the LLM surrogate. Our extensive experiments with real-world chemistry problems show that LLMs can be useful for BO over molecules, but only if they have been pretrained or finetuned with domain-specific data.

This paper presents an approach integrating explainable artificial intelligence (XAI) techniques with adaptive learning to enhance energy consumption prediction models, with a focus on handling data distribution shifts. Leveraging SHAP clustering, our method provides interpretable explanations for model predictions and uses these insights to adaptively refine the model, balancing model complexity with predictive performance. We introduce a three-stage process: (1) obtaining SHAP values to explain model predictions, (2) clustering SHAP values to identify distinct patterns and outliers, and (3) refining the model based on the derived SHAP clustering characteristics. Our approach mitigates overfitting and ensures robustness in handling data distribution shifts. We evaluate our method on a comprehensive dataset comprising energy consumption records of buildings, as well as two additional datasets to assess the transferability of our approach to other domains, regression, and classification problems. Our experiments demonstrate the effectiveness of our approach in both task types, resulting in improved predictive performance and interpretable model explanations.

Continuous physical interaction between robots and their environment is a requirement in many industrial and household tasks, such as sanding and cleaning. Due to the complex tactile information, these tasks are notoriously difficult to model and to sense. In this article, we introduce a closed-loop control method that is constrained to surfaces. The applications that we target have in common that they can be represented by probability distributions on the surface that correlate to the time the robot should spend in a region. These surfaces can easily be captured jointly with the target distributions using coloured point clouds. We present the extension of an ergodic control approach that can be used with point clouds, based on heat equation-driven area coverage (HEDAC). Our method enables closed-loop exploration by measuring the actual coverage using vision. Unlike existing approaches, we approximate the potential field from non-stationary diffusion using spectral acceleration, which does not require complex preprocessing steps and achieves real-time closed-loop control frequencies. We exploit geometric algebra to stay in contact with the target surface by tracking a line while simultaneously exerting a desired force along that line. Our approach is suitable for fully autonomous and human-robot interaction settings where the robot can either directly measure the coverage of the target with its sensors or by being guided online by markings or annotations of a human expert. We tested the performance of the approach in kinematic simulation using point clouds, ranging from the Stanford bunny to a variety of kitchen utensils. Our real-world experiments demonstrate that the proposed approach can successfully be used to wash kitchenware with curved surfaces, by cleaning the dirt detected by vision in an online manner. Website: https://geometric-algebra.tobiloew.ch/tactile_ergodic_control

There is a consensus that instruction fine-tuning of LLMs requires high-quality data, but what are they? LIMA (NeurIPS 2023) and AlpaGasus (ICLR 2024) are state-of-the-art methods for selecting such high-quality examples, either via manual curation or using GPT-3.5-Turbo as a quality scorer. We show that the extremely simple baseline of selecting the 1,000 instructions with longest responses from standard datasets can consistently outperform these sophisticated methods according to GPT-4 and PaLM-2 as judges, while remaining competitive on the OpenLLM benchmarks that test factual knowledge. We demonstrate this for several state-of-the-art LLMs (Llama-2-7B, Llama-2-13B, and Mistral-7B) and datasets (Alpaca-52k and Evol-Instruct-70k). In addition, a lightweight refinement of such long instructions can further improve the abilities of the fine-tuned LLMs, and allows us to obtain the 2nd highest-ranked Llama-2-7B-based model on AlpacaEval 2.0 while training on only 1,000 examples and no extra preference data. We also conduct a thorough analysis of our models to ensure that their enhanced performance is not simply due to GPT-4's preference for longer responses, thus ruling out any artificial improvement. In conclusion, our findings suggest that fine-tuning on the longest instructions should be the default baseline for any research on instruction fine-tuning.

The Simplified General Perturbations 4 (SGP4) orbital propagation method is widely used for predicting the positions and velocities of Earth-orbiting objects rapidly and reliably. Despite continuous refinement, SGP models still lack the precision of numerical propagators, which offer significantly smaller errors. This study presents dSGP4, a novel differentiable version of SGP4 implemented using PyTorch. By making SGP4 differentiable, dSGP4 facilitates various space-related applications, including spacecraft orbit determination, state conversion, covariance transformation, state transition matrix computation, and covariance propagation. Additionally, dSGP4's PyTorch implementation allows for embarrassingly parallel orbital propagation across batches of Two-Line Element Sets (TLEs), leveraging the computational power of CPUs, GPUs, and advanced hardware for distributed prediction of satellite positions at future times. Furthermore, dSGP4's differentiability enables integration with modern machine learning techniques. Thus, we propose a novel orbital propagation paradigm, ML-dSGP4, where neural networks are integrated into the orbital propagator. Through stochastic gradient descent, this combined model's inputs, outputs, and parameters can be iteratively refined, surpassing SGP4's precision. Neural networks act as identity operators by default, adhering to SGP4's behavior. However, dSGP4's differentiability allows fine-tuning with ephemeris data, enhancing precision while maintaining computational speed. This empowers satellite operators and researchers to train the model using specific ephemeris or high-precision numerical propagation data, significantly advancing orbital prediction capabilities.

Neural abstractive summarization models make summaries in an end-to-end manner, and little is known about how the source information is actually converted into summaries. In this paper, we define input sentences that contain essential information in the generated summary as $\textit{source sentences}$ and study how abstractive summaries are made by analyzing the source sentences. To this end, we annotate source sentences for reference summaries and system summaries generated by PEGASUS on document-summary pairs sampled from the CNN/DailyMail and XSum datasets. We also formulate automatic source sentence detection and compare multiple methods to establish a strong baseline for the task. Experimental results show that the perplexity-based method performs well in highly abstractive settings, while similarity-based methods perform robustly in relatively extractive settings. Our code and data are available at https://github.com/suhara/sourcesum.