Machine learning interatomic potentials (MLIPs) have become a workhorse of modern atomistic simulations, and recently published universal MLIPs, pre-trained on large datasets, have demonstrated remarkable accuracy and generalizability. However, the computational cost of MLIPs limits their applicability to chemically disordered systems requiring large simulation cells or to sample-intensive statistical methods. Here, we report the use of continuous and differentiable alchemical degrees of freedom in atomistic materials simulations, exploiting the fact that graph neural network MLIPs represent discrete elements as real-valued tensors. The proposed method introduces alchemical atoms with corresponding weights into the input graph, alongside modifications to the message-passing and readout mechanisms of MLIPs, and allows smooth interpolation between the compositional states of materials. The end-to-end differentiability of MLIPs enables efficient calculation of the gradient of energy with respect to the compositional weights. Leveraging these gradients, we propose methodologies for optimizing the composition of solid solutions towards target macroscopic properties and conducting alchemical free energy simulations to quantify the free energy of vacancy formation and composition changes. The approach offers an avenue for extending the capabilities of universal MLIPs in the modeling of compositional disorder and characterizing the phase stabilities of complex materials systems.

In recent years, Large Language Models have revolutionized the field of natural language processing, showcasing an impressive rise predominantly in English-centric domains. These advancements have set a global benchmark, inspiring significant efforts toward developing Arabic LLMs capable of understanding and generating the Arabic language with remarkable accuracy. Despite these advancements, a critical challenge persists: the potential bias in Arabic LLMs, primarily attributed to their reliance on datasets comprising English data that has been translated into Arabic. This reliance not only compromises the authenticity of the generated content but also reflects a broader issue -the scarcity of original quality Arabic linguistic data. This study aims to address the data scarcity in the Arab world and to encourage the development of Arabic Language Models that are true to both the linguistic and nuances of the region. We undertook a large-scale data mining project, extracting a substantial volume of text from the Common Crawl WET files, specifically targeting Arabic content. The extracted data underwent a rigorous cleaning and deduplication process, using innovative techniques to ensure the integrity and uniqueness of the dataset. The result is the 101 Billion Arabic Words Dataset, the largest Arabic dataset available to date, which can significantly contribute to the development of authentic Arabic LLMs. This study not only highlights the potential for creating linguistically and culturally accurate Arabic LLMs but also sets a precedent for future research in enhancing the authenticity of Arabic language models.

The SuperCLUE-Fin (SC-Fin) benchmark is a pioneering evaluation framework tailored for Chinese-native financial large language models (FLMs). It assesses FLMs across six financial application domains and twenty-five specialized tasks, encompassing theoretical knowledge and practical applications such as compliance, risk management, and investment analysis. Using multi-turn, open-ended conversations that mimic real-life scenarios, SC-Fin measures models on a range of criteria, including accurate financial understanding, logical reasoning, clarity, computational efficiency, business acumen, risk perception, and compliance with Chinese regulations. In a rigorous evaluation involving over a thousand questions, SC-Fin identifies a performance hierarchy where domestic models like GLM-4 and MoonShot-v1-128k outperform others with an A-grade, highlighting the potential for further development in transforming theoretical knowledge into pragmatic financial solutions. This benchmark serves as a critical tool for refining FLMs in the Chinese context, directing improvements in financial knowledge databases, standardizing financial interpretations, and promoting models that prioritize compliance, risk management, and secure practices. We create a contextually relevant and comprehensive benchmark that drives the development of AI in the Chinese financial sector. SC-Fin facilitates the advancement and responsible deployment of FLMs, offering valuable insights for enhancing model performance and usability for both individual and institutional users in the Chinese market..~\footnote{Our benchmark can be found at \url{https://www.CLUEbenchmarks.com}}.

There is growing interest in using machine learning (ML) methods for structural metamodeling due to the substantial computational cost of traditional simulations. Purely data-driven strategies often face limitations in model robustness, interpretability, and dependency on extensive data. To address these challenges, this paper introduces a novel physics-informed machine learning (PiML) method that integrates scientific principles and physical laws into deep neural networks to model seismic responses of nonlinear structures. The approach constrains the ML model's solution space within known physical bounds through three main features: dimensionality reduction via combined model order reduction and wavelet analysis, long short-term memory (LSTM) networks, and Newton's second law. Dimensionality reduction addresses structural systems' redundancy and boosts efficiency while extracting essential features through wavelet analysis. LSTM networks capture temporal dependencies for accurate time-series predictions. Manipulating the equation of motion helps learn system nonlinearities and confines solutions within physically interpretable results. These attributes allow for model training with sparse data, enhancing accuracy, interpretability, and robustness. Furthermore, a dataset of archetype steel moment resistant frames under seismic loading, available in the DesignSafe-CI Database [1], is considered for evaluation. The resulting metamodel handles complex data better than existing physics-guided LSTM models and outperforms other non-physics data-driven networks.

In this article, a novel approach for merging 3D point cloud maps in the context of egocentric multi-robot exploration is presented. Unlike traditional methods, the proposed approach leverages state-of-the-art place recognition and learned descriptors to efficiently detect overlap between maps, eliminating the need for the time-consuming global feature extraction and feature matching process. The estimated overlapping regions are used to calculate a homogeneous rigid transform, which serves as an initial condition for the GICP point cloud registration algorithm to refine the alignment between the maps. The advantages of this approach include faster processing time, improved accuracy, and increased robustness in challenging environments. Furthermore, the effectiveness of the proposed framework is successfully demonstrated through multiple field missions of robot exploration in a variety of different underground environments.

Agents based on large language models (LLMs) have demonstrated effectiveness in solving a wide range of tasks by integrating LLMs with key modules such as planning, memory, and tool usage. Increasingly, customers are adopting LLM agents across a variety of commercial applications critical to reliability, including support for mental well-being, chemical synthesis, and software development. Nevertheless, our observations and daily use of LLM agents indicate that they are prone to making erroneous plans, especially when the tasks are complex and require long-term planning. In this paper, we propose PDoctor, a novel and automated approach to testing LLM agents and understanding their erroneous planning. As the first work in this direction, we formulate the detection of erroneous planning as a constraint satisfiability problem: an LLM agent's plan is considered erroneous if its execution violates the constraints derived from the user inputs. To this end, PDoctor first defines a domain-specific language (DSL) for user queries and synthesizes varying inputs with the assistance of the Z3 constraint solver. These synthesized inputs are natural language paragraphs that specify the requirements for completing a series of tasks. Then, PDoctor derives constraints from these requirements to form a testing oracle. We evaluate PDoctor with three mainstream agent frameworks and two powerful LLMs (GPT-3.5 and GPT-4). The results show that PDoctor can effectively detect diverse errors in agent planning and provide insights and error characteristics that are valuable to both agent developers and users. We conclude by discussing potential alternative designs and directions to extend PDoctor.

Soft, porous mechanical metamaterials exhibit pattern transformations that may have important applications in soft robotics, sound reduction and biomedicine. To design these innovative materials, it is important to be able to simulate them accurately and quickly, in order to tune their mechanical properties. Since conventional simulations using the finite element method entail a high computational cost, in this article we aim to develop a machine learning-based approach that scales favorably to serve as a surrogate model. To ensure that the model is also able to handle various microstructures, including those not encountered during training, we include the microstructure as part of the network input. Therefore, we introduce a graph neural network that predicts global quantities (energy, stress stiffness) as well as the pattern transformations that occur (the kinematics). To make our model as accurate and data-efficient as possible, various symmetries are incorporated into the model. The starting point is an E(n)-equivariant graph neural network (which respects translation, rotation and reflection) that has periodic boundary conditions (i.e., it is in-/equivariant with respect to the choice of RVE), is scale in-/equivariant, can simulate large deformations, and can predict scalars, vectors as well as second and fourth order tensors (specifically energy, stress and stiffness). The incorporation of scale equivariance makes the model equivariant with respect to the similarities group, of which the Euclidean group E(n) is a subgroup. We show that this network is more accurate and data-efficient than graph neural networks with fewer symmetries. To create an efficient graph representation of the finite element discretization, we use only the internal geometrical hole boundaries from the finite element mesh to achieve a better speed-up and scaling with the mesh size.

Accurately measuring the cycle lifetime of commercial lithium-ion batteries is crucial for performance and technology development. We introduce a novel hybrid approach combining a physics-based equation with a self-attention model to predict the cycle lifetimes of commercial lithium iron phosphate graphite cells via early-cycle data. After fitting capacity loss curves to this physics-based equation, we then use a self-attention layer to reconstruct entire battery capacity loss curves. Our model exhibits comparable performances to existing models while predicting more information: the entire capacity loss curve instead of cycle life. This provides more robustness and interpretability: our model does not need to be retrained for a different notion of end-of-life and is backed by physical intuition.

There is growing recognition among financial institutions, financial regulators and policy makers of the importance of addressing nature-related risks and opportunities. Evaluating and assessing nature-related risks for financial institutions is challenging due to the large volume of heterogeneous data available on nature and the complexity of investment value chains and the various components' relationship to nature. The dual problem of scaling data analytics and analysing complex systems can be addressed using Artificial Intelligence (AI). We address issues such as plugging existing data gaps with discovered data, data estimation under uncertainty, time series analysis and (near) real-time updates. This report presents potential AI solutions for models of two distinct use cases, the Brazil Beef Supply Use Case and the Water Utility Use Case. Our two use cases cover a broad perspective within sustainable finance. The Brazilian cattle farming use case is an example of greening finance - integrating nature-related considerations into mainstream financial decision-making to transition investments away from sectors with poor historical track records and unsustainable operations. The deployment of nature-based solutions in the UK water utility use case is an example of financing green - driving investment to nature-positive outcomes. The two use cases also cover different sectors, geographies, financial assets and AI modelling techniques, providing an overview on how AI could be applied to different challenges relating to nature's integration into finance. This report is primarily aimed at financial institutions but is also of interest to ESG data providers, TNFD, systems modellers, and, of course, AI practitioners.

The response time of a biosensor is a crucial metric in safety-critical applications such as medical diagnostics where an earlier diagnosis can markedly improve patient outcomes. However, the speed at which a biosensor reaches a final equilibrium state can be limited by poor mass transport and long molecular diffusion times that increase the time it takes target molecules to reach the active sensing region of a biosensor. While optimization of system and sensor design can promote molecules reaching the sensing element faster, a simpler and complementary approach for response time reduction that is widely applicable across all sensor platforms is to use time-series forecasting to predict the ultimate steady-state sensor response. In this work, we show that ensembles of long short-term memory (LSTM) networks can accurately predict equilibrium biosensor response from a small quantity of initial time-dependent biosensor measurements, allowing for significant reduction in response time by a mean and median factor of improvement of 18.6 and 5.1, respectively. The ensemble of models also provides simultaneous estimation of uncertainty, which is vital to provide confidence in the predictions and subsequent safety-related decisions that are made. This approach is demonstrated on real-time experimental data collected by exposing porous silicon biosensors to buffered protein solutions using a multi-channel fluidic cell that enables the automated measurement of 100 porous silicon biosensors in parallel. The dramatic improvement in sensor response time achieved using LSTM network ensembles and associated uncertainty quantification opens the door to trustworthy and faster responding biosensors, enabling more rapid medical diagnostics for improved patient outcomes and healthcare access, as well as quicker identification of toxins in food and the environment.