Acid mine drainage (AMD) is one of the common environmental problems in the coal mining industry that was formed by the oxidation of sulfide minerals in the overburden or waste rock. The prediction of acid generation through AMD is important to do in overburden management and planning the post-mining land use. One of the methods used to predict AMD is a lab-scale kinetic test to determine the rate of acid formation over time using representative samples in the field. However, this test requires a long-time procedure and large amount of chemical reagents lead to inefficient cost. On the other hand, there is potential for machine learning to learn the pattern behind the lab-scale kinetic test data. This study describes an approach to use artificial neural network (ANN) modeling to predict the result from lab-scale kinetic tests. Various ANN model is used based on 83 weeks experiments of lab-scale kinetic tests with 100\% potential acid-forming rock. The model approaches the monitoring of pH, ORP, conductivity, TDS, sulfate, and heavy metals (Fe and Mn). The overall Nash-Sutcliffe Efficiency (NSE) obtained in this study was 0.99 on training and validation data, indicating a strong correlation and accurate prediction compared to the actual lab-scale kinetic tests data. This show the ANN ability to learn patterns, trends, and seasonality from past data for accurate forecasting, thereby highlighting its significant contribution to solving AMD problems. This research is also expected to establish the foundation for a new approach to predict AMD, with time efficient, accurate, and cost-effectiveness in future applications.

Previously, using forward-flux sampling (FFS) and machine learning (ML), we developed multivariate alarm systems to counter rare un-postulated abnormal events. Our alarm systems utilized ML-based predictive models to quantify committer probabilities as functions of key process variables (e.g., temperature, concentrations, and the like), with these data obtained in FFS simulations. Herein, we introduce a novel and comprehensive benchmark framework for rare-event prediction, comparing ML algorithms of varying complexity, including Linear Support-Vector Regressor and k-Nearest Neighbors, to more sophisticated algorithms, such as Random Forests, XGBoost, LightGBM, CatBoost, Dense Neural Networks, and TabNet. This evaluation uses comprehensive performance metrics, such as: $\textit{RMSE}$, model training, testing, hyperparameter tuning and deployment times, and number and efficiency of alarms. These balance model accuracy, computational efficiency, and alarm-system efficiency, identifying optimal ML strategies for predicting abnormal rare events, enabling operators to obtain safer and more reliable plant operations.

Graph neural networks (GNNs) have excelled in predictive modeling for both crystals and molecules, owing to the expressiveness of graph representations. High-entropy alloys (HEAs), however, lack chemical long-range order, limiting the applicability of current graph representations. To overcome this challenge, we propose a representation of HEAs as a collection of local environment (LE) graphs. Based on this representation, we introduce the LESets machine learning model, an accurate, interpretable GNN for HEA property prediction. We demonstrate the accuracy of LESets in modeling the mechanical properties of quaternary HEAs. Through analyses and interpretation, we further extract insights into the modeling and design of HEAs. In a broader sense, LESets extends the potential applicability of GNNs to disordered materials with combinatorial complexity formed by diverse constituents and their flexible configurations.

This onomasiological study uses diachronic word embeddings to explore how different words represented the same concepts over time, using historical word data from 1800 to 2000. We identify shifts in energy, transport, entertainment, and computing domains, revealing connections between language and societal changes. Our approach consisted in using diachronic word embeddings trained using word2vec with skipgram and aligning them using orthogonal Procrustes. We discuss possible difficulties linked to the relationships the method identifies. Moreover, we look at the ethical aspects of interpreting results, highlighting the need for expert insights to understand the method's significance.

Computational models of atmospheric composition are not always physically consistent. For example, not all models respect fundamental conservation laws such as conservation of atoms in an interconnected chemical system. In well performing models, these nonphysical deviations are often ignored because they are frequently minor, and thus only need a small nudge to perfectly conserve mass. Here we introduce a method that anchors a prediction from any numerical model to physically consistent hard constraints, nudging concentrations to the nearest solution that respects the conservation laws. This closed-form model-agnostic correction uses a single matrix operation to minimally perturb the predicted concentrations to ensure that atoms are conserved to machine precision. To demonstrate this approach, we train a gradient boosting decision tree ensemble to emulate a small reference model of ozone photochemistry and test the effect of the correction on accurate but non-conservative predictions. The nudging approach minimally perturbs the already well-predicted results for most species, but decreases the accuracy of important oxidants, including radicals. We develop a weighted extension of this nudging approach that considers the uncertainty and magnitude of each species in the correction. This species-level weighting approach is essential to accurately predict important low concentration species such as radicals. We find that applying the uncertainty-weighted correction to the nonphysical predictions slightly improves overall accuracy, by nudging the predictions to a more likely mass-conserving solution.

Multi-damage is common in reinforced concrete structures and leads to the requirement of large number of neural networks, parameters and data storage, if convolutional neural network (CNN) is used for damage recognition. In addition, conventional CNN experiences catastrophic forgetting and training inefficiency as the number of tasks increases during continual learning, leading to large accuracy decrease of previous learned tasks. To address these problems, this study proposes a continuallearning-based damage recognition model (CLDRM) which integrates the learning without forgetting continual learning method into the ResNet-34 architecture for the recognition of damages in RC structures as well as relevant structural components. Three experiments for four recognition tasks were designed to validate the feasibility and effectiveness of the CLDRM framework. In this way, it reduces both the prediction time and data storage by about 75% in four tasks of continuous learning. Three experiments for four recognition tasks were designed to validate the feasibility and effectiveness of the CLDRM framework. By gradual feature fusion, CLDRM outperformed other methods by managed to achieve high accuracy in the damage recognition and classification. As the number of recognition tasks increased, CLDRM also experienced smaller decrease of the previous learned tasks. Results indicate that the CLDRM framework successfully performs damage recognition and classification with reasonable accuracy and effectiveness.

Concrete manufacturing projects are one of the most common ones for consulting agencies. Because of the highly non-linear dependency of input materials like ash, water, cement, superplastic, etc; with the resultant strength of concrete, it gets difficult for machine learning models to successfully capture this relation and perform cost optimizations. This paper highlights how PINNs (Physics Informed Neural Networks) can be useful in the given situation. This state-of-the-art model shall also get compared with traditional models like Linear Regression, Random Forest, Gradient Boosting, and Deep Neural Network. Results of the research highlights how well PINNs performed even with reduced dataset, thus resolving one of the biggest issues of limited data availability for ML models. On an average, PINN got the loss value reduced by 26.3% even with 40% lesser data compared to the Deep Neural Network. In addition to predicting strength of the concrete given the quantity of raw materials, the paper also highlights the use of heuristic optimization method like Particle Swarm Optimization (PSO) in predicting quantity of raw materials required to manufacture concrete of given strength with least cost.

Soft robots have found extensive applications in the medical field, particularly in rehabilitation exercises, assisted grasping, and artificial organs. Despite significant advancements in simulating various components of the digestive system, the rectum has been largely neglected due to societal stigma. This study seeks to address this gap by developing soft circular muscle actuators (CMAs) and rectum models to replicate the defecation process. Using soft materials, both the rectum and the actuators were fabricated to enable seamless integration and attachment. We designed, fabricated, and tested three types of CMAs and compared them to the simulated results. A pneumatic system was employed to control the actuators, and simulated stool was synthesized using sodium alginate and calcium chloride. Experimental results indicated that the third type of actuator exhibited superior performance in terms of area contraction and pressure generation. The successful simulation of the defecation process highlights the potential of these soft actuators in biomedical applications, providing a foundation for further research and development in the field of soft robotics.

This paper constructs question answering system for bridge design specification based on large language model. Three implementation schemes are tried: full fine-tuning of the Bert pretrained model, parameter-efficient fine-tuning of the Bert pretrained model, and self-built language model from scratch. Through the self-built question and answer task dataset, based on the tensorflow and keras deep learning platform framework, the model is constructed and trained to predict the start position and end position of the answer in the bridge design specification given by the user. The experimental results show that full fine-tuning of the Bert pretrained model achieves 100% accuracy in the training-dataset, validation-dataset and test-dataset, and the system can extract the answers from the bridge design specification given by the user to answer various questions of the user; While parameter-efficient fine-tuning of the Bert pretrained model and self-built language model from scratch perform well in the training-dataset, their generalization ability in the test-dataset needs to be improved. The research of this paper provides a useful reference for the development of question answering system in professional field.

Designing synthetically accessible molecules and recommending analogs to unsynthesizable molecules are important problems for accelerating molecular discovery. We reconceptualize both problems using ideas from program synthesis. Drawing inspiration from syntax-guided synthesis approaches, we decouple the syntactic skeleton from the semantics of a synthetic tree to create a bilevel framework for reasoning about the combinatorial space of synthesis pathways. Given a molecule we aim to generate analogs for, we iteratively refine its skeletal characteristics via Markov Chain Monte Carlo simulations over the space of syntactic skeletons. Given a black-box oracle to optimize, we formulate a joint design space over syntactic templates and molecular descriptors and introduce evolutionary algorithms that optimize both syntactic and semantic dimensions synergistically. Our key insight is that once the syntactic skeleton is set, we can amortize over the search complexity of deriving the program's semantics by training policies to fully utilize the fixed horizon Markov Decision Process imposed by the syntactic template. We demonstrate performance advantages of our bilevel framework for synthesizable analog generation and synthesizable molecule design. Notably, our approach offers the user explicit control over the resources required to perform synthesis and biases the design space towards simpler solutions, making it particularly promising for autonomous synthesis platforms.