As Large language models have shown a remarkable a significant milestone in this area, Elhage et al. ability to learn and perform complex tasks through (2021) demonstrated the existence of induction in-context learning (ICL) (Brown et al., 2020; Touvron heads in Transformer LMs. These heads scan the et al., 2023b). In ICL, the model receives context for previous instances of the current token a demonstration context and a query question as using a prefix matching mechanism, which identifies a prompt for prediction. Unlike supervised learning, if and where a token has appeared before. ICL utilises the pretrained model's capabilities If a matching token is found, the head employs to recognise and replicate patterns within the a copying mechanism to increase the probability demonstration context, thereby enabling accurate of the subsequent token, facilitating exact or approximate predictions for the query without the use of gradient repetition of sequences and embodying updates.

We introduce SciQAG, a novel framework for automatically generating high-quality science question-answer pairs from a large corpus of scientific literature based on large language models (LLMs). SciQAG consists of a QA generator and a QA evaluator, which work together to extract diverse and research-level questions and answers from scientific papers. Utilizing this framework, we construct a large-scale, high-quality, open-ended science QA dataset containing 188,042 QA pairs extracted from 22,743 scientific papers across 24 scientific domains. We also introduce SciQAG-24D, a new benchmark task designed to evaluate the science question-answering ability of LLMs. Extensive experiments demonstrate that fine-tuning LLMs on the SciQAG dataset significantly improves their performance on both open-ended question answering and scientific tasks. To foster research and collaboration, we make the datasets, models, and evaluation codes publicly available, contributing to the advancement of science question answering and developing more interpretable and reasoning-capable AI systems.

Recent advances in active materials and fabrication techniques have enabled the production of cyclically self-deployable metamaterials with an expanded functionality space. However, designing metamaterials that possess continuously tunable mechanical properties after self-deployment remains a challenge, notwithstanding its importance. Inspired by push puppets, we introduce an efficient design strategy to create reversibly self-deployable metamaterials with continuously tunable post-deployment stiffness and damping. Our metamaterial comprises contracting actuators threaded through beads with matching conical concavo-convex interfaces in networked chains. The slack network conforms to arbitrary shapes, but when actuated, it self-assembles into a preprogrammed configuration with beads gathered together. Further contraction of the actuators can dynamically tune the assembly's mechanical properties through the beads' particle jamming, while maintaining the overall structure with minimal change. We show that, after deployment, such metamaterials exhibit pronounced tunability in bending-dominated configurations: they can become more than 35 times stiffer and change their damping capability by over 50%. Through systematic analysis, we find that the beads'conical angle can introduce geometric nonlinearity, which has a major effect on the self-deployability and tunability of the metamaterial. Our work provides routes towards reversibly self-deployable, lightweight, and tunable metamaterials, with potential applications in soft robotics, reconfigurable architectures, and space engineering.

Computational methods are useful in accelerating the pace of drug discovery. Drug discovery carries several steps such as target identification and validation, lead discovery, and lead optimisation etc., In the phase of lead optimisation, the absorption, distribution, metabolism, excretion, and toxicity properties of lead compounds are assessed. To address the issue of predicting toxicity and solubility in the lead compounds, represented in Simplified Molecular Input Line Entry System (SMILES) notation. Among the different approaches that work on SMILES data, the proposed model was built using a sequence-based approach. The proposed Bi-Directional Long Short Term Memory (BiLSTM) is a variant of Recurrent Neural Network (RNN) that processes input molecular sequences for the comprehensive examination of the structural features of molecules from both forward and backward directions. The proposed work aims to understand the sequential patterns encoded in the SMILES strings, which are then utilised for predicting the toxicity of the molecules. The proposed model on the ClinTox dataset surpasses previous approaches such as Trimnet and Pre-training Graph neural networks(GNN) by achieving a ROC accuracy of 0.96. BiLSTM outperforms the previous model on FreeSolv dataset with a low RMSE value of 1.22 in solubility prediction.

We propose excess Gibbs free energy graph neural networks (GE-GNNs) for predicting composition-dependent activity coefficients of binary mixtures. The GE-GNN architecture ensures thermodynamic consistency by predicting the molar excess Gibbs free energy and using thermodynamic relations to obtain activity coefficients. As these are differential, automatic differentiation is applied to learn the activity coefficients in an end-to-end manner. Since the architecture is based on fundamental thermodynamics, we do not require additional loss terms to learn thermodynamic consistency. As the output is a fundamental property, we neither impose thermodynamic modeling limitations and assumptions. We demonstrate high accuracy and thermodynamic consistency of the activity coefficient predictions.

Soft robotics is an attractive and rapidly emerging field, in which actuation is coupled with the elastic response of the robot's structure to achieve complex deformation patterns. A crucial challenge is the need for multiple control inputs, which adds significant complication to the system. We propose a novel concept of single-input control of an actuator composed of interconnected bi-stable elements. Dynamic response of the actuator and pre-designed differences between the elements are exploited to facilitate any desired multi-state transition, using a single dynamic input. We show formulation and analysis of the control system's dynamics and pre-design of its multiple equilibrium states, as well as their stability. Then we fabricate and demonstrate experimentally on single-input control of two- and four-element actuators, where the latter can achieve transitions between up to 48 desired states. Our work paves the way for next-generation soft robotic actuators with minimal actuation and maximal dexterity.

Deep Q-network algorithm is used to select economic span of bridge. Selection of bridge span has a significant impact on the total cost of bridge, and a reasonable selection of span can reduce engineering cost. Economic span of bridge is theoretically analyzed, and the theoretical solution formula of economic span is deduced. Construction process of bridge simulation environment is described in detail, including observation space, action space and reward function of the environment. Agent is constructed, convolutional neural network is used to approximate Q function,{\epsilon} greedy policy is used for action selection, and experience replay is used for training. The test verifies that the agent can successfully learn optimal policy and realize economic span selection of bridge. This study provides a potential decision-making tool for bridge design.

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.

Purpose- The significance of business processes has fostered a close collaboration between academia and industry. Moreover, the business landscape has witnessed continuous transformation, closely intertwined with technological advancements. Our main goal is to offer researchers and process analysts insights into the latest developments concerning Artificial Intelligence (AI) and Machine Learning (ML) to optimize their processes in an organization and identify research gaps and future directions in the field. Design/methodology/approach- In this study, we perform a systematic review of academic literature to investigate the integration of AI/ML in business process management (BPM). We categorize the literature according to the BPM life-cycle and employ bibliometric and objective-oriented methodology, to analyze related papers. Findings- In business process management and process map, AI/ML has made significant improvements using operational data on process metrics. These developments involve two distinct stages: (1) process enhancement, which emphasizes analyzing process information and adding descriptions to process models, and (2) process improvement, which focuses on redesigning processes based on insights derived from analysis. Research limitations/implications- While this review paper serves to provide an overview of different approaches for addressing process-related challenges, it does not delve deeply into the intricacies of fine-grained technical details of each method. This work focuses on recent papers conducted between 2010 and 2024. Originality/value- This paper adopts a pioneering approach by conducting an extensive examination of the integration of AI/ML techniques across the entire process management lifecycle. Additionally, it presents groundbreaking research and introduces AI/ML-enabled integrated tools, further enhancing the insights for future research.

The adoption of connected and automated vehicles (CAVs) has sparked considerable interest across diverse industries, including public transportation, underground mining, and agriculture sectors. However, CAVs' reliance on sensor readings makes them vulnerable to significant threats. Manipulating these readings can compromise CAV network security, posing serious risks for malicious activities. Although several anomaly detection (AD) approaches for CAV networks are proposed, they often fail to: i) detect multiple anomalies in specific sensor(s) with high accuracy or F1 score, and ii) identify the specific sensor being attacked. In response, this paper proposes a novel framework tailored to CAV networks, called CAV-AD, for distinguishing abnormal readings amidst multiple anomaly data while identifying malicious sensors. Specifically, CAV-AD comprises two main components: i) A novel CNN model architecture called optimized omni-scale CNN (O-OS-CNN), which optimally selects the time scale by generating all possible kernel sizes for input time series data; ii) An amplification block to increase the values of anomaly readings, enhancing sensitivity for detecting anomalies. Not only that, but CAV-AD integrates the proposed O-OS-CNN with a Kalman filter to instantly identify the malicious sensors. We extensively train CAV-AD using real-world datasets containing both instant and constant attacks, evaluating its performance in detecting intrusions from multiple anomalies, which presents a more challenging scenario. Our results demonstrate that CAV-AD outperforms state-of-the-art methods, achieving an average accuracy of 98% and an average F1 score of 89\%, while accurately identifying the malicious sensors.