Data-driven interatomic potentials have emerged as a powerful class of surrogate models for {\it ab initio} potential energy surfaces that are able to reliably predict macroscopic properties with experimental accuracy. In generating accurate and transferable potentials the most time-consuming and arguably most important task is generating the training set, which still requires significant expert user input. To accelerate this process, this work presents \text{\it hyperactive learning} (HAL), a framework for formulating an accelerated sampling algorithm specifically for the task of training database generation. The key idea is to start from a physically motivated sampler (e.g., molecular dynamics) and add a biasing term that drives the system towards high uncertainty and thus to unseen training configurations. Building on this framework, general protocols for building training databases for alloys and polymers leveraging the HAL framework will be presented. For alloys, ACE potentials for AlSi10 are created by fitting to a minimal HAL-generated database containing 88 configurations (32 atoms each) with fast evaluation times of <100 microsecond/atom/cpu-core. These potentials are demonstrated to predict the melting temperature with excellent accuracy. For polymers, a HAL database is built using ACE, able to determine the density of a long polyethylene glycol (PEG) polymer formed of 200 monomer units with experimental accuracy by only fitting to small isolated PEG polymers with sizes ranging from 2 to 32.

The present study intends to use machine learning (ML) and deep learning (DL) models to forecast PM2.5 concentration at a location in Delhi. For this purpose, multi-layer feed-forward neural network (MLFFNN), support vector machine (SVM), random forest (RF) and long short-term memory networks (LSTM) have been applied. The air pollutants, e.g., CO, Ozone, PM10, NO, NO2, NOx, NH3, SO2, benzene, toluene, as well as meteorological parameters (temperature, wind speed, wind direction, rainfall, evaporation, humidity, pressure, etc.), have been used as inputs in the present study. Moreover, this is one of the first papers that employ aerodynamic roughness coefficient as an input parameter for the prediction of PM2.5 concentration. The result of the study shows that the LSTM model with index of agreement (IA) 0.986, root mean square error (RMSE) 21.510, Nash-Sutcliffe efficiency index (NSE) 0.945, (coefficient of determination)R2 0.945, and (correlation coefficient)R 0.972 is the best performing technique for the prediction of PM2.5 followed by MLFFNN, SVM, and RF models.

AI Farming: Bots are now totally capable of growing our food. In fact, it is already happening. We can look forward to a future where we grow potatoes in the Metaverse while bots grow the real deal in the field. What does the future hold for farming? From here, the road ahead is exciting.

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The local geometrical randomness of metal foams brings complexities to the performance prediction of porous structures. Although the relative density is commonly deemed as the key factor, the stochasticity of internal cell sizes and shapes has an apparent effect on the porous structural behaviour but the corresponding measurement is challenging. To address this issue, we are aimed to develop an assessment strategy for efficiently examining the foam properties by combining multiscale modelling and deep learning. The multiscale modelling is based on the finite element (FE) simulation employing representative volume elements (RVEs) with random cellular morphologies, mimicking the typical features of closed-cell Aluminium foams. A deep learning database is constructed for training the designed convolutional neural networks (CNNs) to establish a direct link between the mesoscopic porosity characteristics and the effective Youngs modulus of foams. The error range of CNN models leads to an uncertain mechanical performance, which is further evaluated in a structural uncertainty analysis on the FG porous three-layer beam consisting of two thin high-density layers and a thick low-density one, where the imprecise CNN predicted moduli are represented as triangular fuzzy numbers in double parametric form. The uncertain beam bending deflections under a mid-span point load are calculated with the aid of Timoshenko beam theory and the Ritz method. Our findings suggest the success in training CNN models to estimate RVE modulus using images with an average error of 5.92%. The evaluation of FG porous structures can be significantly simplified with the proposed method and connects to the mesoscopic cellular morphologies without establishing the mechanics model for local foams.

In this paper we focus on analyzing the thermal modality of tactile sensing for material recognition using a large materials database. Many factors affect thermal recognition performance, including sensor noise, the initial temperatures of the sensor and the object, the thermal effusivities of the materials, and the duration of contact. To analyze the influence of these factors on thermal recognition, we used a semi-infinite solid based thermal model to simulate heat-transfer data from all the materials in the CES Edupack Level-1 database. We used support-vector machines (SVMs) to predict F1 scores for binary material recognition for 2346 material pairs. We also collected data using a real robot equipped with a thermal sensor and analyzed its material recognition performance on 66 real-world material pairs. Additionally, we analyzed the performance when the models were trained on the simulated data and tested on the real-robot data. Our models predicted the material recognition performance with a 0.980 F1 score for the simulated data, a 0.994 F1 score for real-world data with constant initial sensor temperatures, a 0.966 F1 score for real-world data with varied initial sensor temperatures, and a 0.815 F1 score for sim-to-real transfer. Finally, we present some guidelines on sensor design and parameter choice for thermal recognition based on the insights gained from these results that would hopefully enable robotics researchers to use this less-explored tactile sensing modality more effectively during physical human-robot and robot-object interactions. We release our simulated and real-robot datasets for further use by the robotics community.

Food protein digestibility and bioavailability are critical aspects in addressing human nutritional demands, particularly when seeking sustainable alternatives to animal-based proteins. In this study, we propose a machine learning approach to predict the true ileal digestibility coefficient of food items. The model makes use of a unique curated dataset that combines nutritional information from different foods with FASTA sequences of some of their protein families. We extracted the biochemical properties of the proteins and combined these properties with embeddings from a Transformer-based protein Language Model (pLM). In addition, we used SHAP to identify features that contribute most to the model prediction and provide interpretability. This first AI-based model for predicting food protein digestibility has an accuracy of 90% compared to existing experimental techniques. With this accuracy, our model can eliminate the need for lengthy in-vivo or in-vitro experiments, making the process of creating new foods faster, cheaper, and more ethical.

The recent decade has seen an enormous rise in the popularity of deep learning and neural networks. These algorithms have broken many previous records and achieved remarkable results. Their outstanding performance has significantly sped up the progress of AI, and so far various milestones have been achieved earlier than expected. However, in the case of relatively small datasets, the performance of Deep Neural Networks (DNN) may suffer from reduced accuracy compared to other Machine Learning models. Furthermore, it is difficult to construct prediction intervals or evaluate the uncertainty of predictions when dealing with regression tasks. In this paper, we propose an ensemble method that attempts to estimate the uncertainty of predictions, increase their accuracy and provide an interval for the expected variation. Compared with traditional DNNs that only provide a prediction, our proposed method can output a prediction interval by combining DNNs, extreme gradient boosting (XGBoost) and dissimilarity computation techniques. Albeit the simple design, this approach significantly increases accuracy on small datasets and does not introduce much complexity to the architecture of the neural network. The proposed method is tested on various datasets, and a significant improvement in the performance of the neural network model is seen. The model's prediction interval can include the ground truth value at an average rate of 71% and 78% across training sizes of 90% and 55%, respectively. Finally, we highlight other aspects and applications of the approach in experimental error estimation, and the application of transfer learning.

Compliance control is an increasingly employed technique used in the robotic field. It is known that various mechanical properties can be reproduced depending on the design of the stiffness matrix, but the design theory that takes advantage of this high degree of design freedom has not been elucidated. This paper, therefore, discusses the non-diagonal elements of the stiffness matrix. We proposed a design method according to the conditions required for achieving stable motion. Additionally, we analyzed the displacement induced by the non-diagonal elements in response to an external force and found that to obtain stable contact with a symmetric matrix, the matrix should be positive definite, i.e., all eigenvalues must be positive, however its parameter design is complicated. In this study, we focused on the use of asymmetric matrices in compliance control and showed that the design of eigenvalues can be simplified by using a triangular matrix. This approach expands the range of the stiffness design and enhances the ability of the compliance control to induce motion. We conducted experiments using the stiffness matrix and confirmed that assembly could be achieved without complicated trajectory planning.

Metal-organic frameworks (MOFs) are a class of materials that contain nano-sized pores. These pores give MOFs record-breaking internal surface areas, which make them extremely versatile for a number of applications: separating petrochemicals and gases, mimicking DNA, producing hydrogen, and removing heavy metals, fluoride anions, and even gold from water are just a few examples. MOFs are the focus of Professor Berend Smit's research at EPFL School of Basic Sciences, where his group employs machine learning in the discovery, design, and even categorization of the ever-increasing MOFs that currently flood chemical databases. In a new study, Smit and his colleagues have developed a machine-learning model that predicts the heat capacity of MOFs. "This is about very classical thermodynamics," says Smit. "How much energy is needed to heat up a material by one degree? Until now, all engineering calculations have assumed that all MOFs have the same heat capacity, for the simple reason that there is hardly any data available."