We present evidence that learned density functional theory (``DFT'') force fields are ready for ground state catalyst discovery. Our key finding is that relaxation using forces from a learned potential yields structures with similar or lower energy to those relaxed using the RPBE functional in over 50\% of evaluated systems, despite the fact that the predicted forces differ significantly from the ground truth. This has the surprising implication that learned potentials may be ready for replacing DFT in challenging catalytic systems such as those found in the Open Catalyst 2020 dataset. Furthermore, we show that a force field trained on a locally harmonic energy surface with the same minima as a target DFT energy is also able to find lower or similar energy structures in over 50\% of cases. This ``Easy Potential'' converges in fewer steps than a standard model trained on true energies and forces, which further accelerates calculations. Its success illustrates a key point: learned potentials can locate energy minima even when the model has high force errors. The main requirement for structure optimisation is simply that the learned potential has the correct minima. Since learned potentials are fast and scale linearly with system size, our results open the possibility of quickly finding ground states for large systems.

Due to the wide range of timescales that are present in macromolecular systems, hierarchical multiscale strategies are necessary for their computational study. Coarse-graining (CG) allows to establish a link between different system resolutions and provides the backbone for the development of robust multiscale simulations and analyses. The CG mapping process is typically system- and application-specific, and it relies on chemical intuition. In this work, we explored the application of a Machine Learning strategy, based on Variational Autoencoders, for the development of suitable mapping schemes from the atomistic to the coarse-grained space of molecules with increasing chemical complexity. An extensive evaluation of the effect of the model hyperparameters on the training process and on the final output was performed, and an existing method was extended with the definition of different loss functions and the implementation of a selection criterion that ensures physical consistency of the output. The relationship between the input feature choice and the reconstruction accuracy was analyzed, supporting the need to introduce rotational invariance into the system. Strengths and limitations of the approach, both in the mapping and in the backmapping steps, are highlighted and critically discussed.

The ionization edges encoded in the electron energy loss spectroscopy (EELS) spectra enable advanced material analysis including composition analyses and elemental quantifications. The development of the parallel EELS instrument and fast, sensitive detectors have greatly improved the acquisition speed of EELS spectra. However, the traditional way of core-loss edge recognition is experience based and human labor dependent, which limits the processing speed. So far, the low signal-noise ratio and the low jump ratio of the core-loss edges on the raw EELS spectra have been challenging for the automation of edge recognition. In this work, a convolutional-bidirectional long short-term memory neural network (CNN-BiLSTM) is proposed to automate the detection and elemental identification of core-loss edges from raw spectra. An EELS spectral database is synthesized by using our forward model to assist in the training and validation of the neural network. To make the synthesized spectra resemble the real spectra, we collected a large library of experimentally acquired EELS core edges. In synthesize the training library, the edges are modeled by fitting the multi-gaussian model to the real edges from experiments, and the noise and instrumental imperfectness are simulated and added. The well-trained CNN-BiLSTM network is tested against both the simulated spectra and real spectra collected from experiments. The high accuracy of the network, 94.9 %, proves that, without complicated preprocessing of the raw spectra, the proposed CNN-BiLSTM network achieves the automation of core-loss edge recognition for EELS spectra with high accuracy.

Twisted string actuators (TSAs) have exhibited great promise in robotic applications by generating high translational force with low input torque. To further facilitate their robotic applications, it is strongly desirable but challenging to enhance their consistent strain generation while maintaining compliance. Existing studies predominantly considered overtwisting and coiling after the regular twisting stage to be undesirable non-uniform and unpredictable knots, entanglements, and coils formed to create an unstable and failure-prone structure. Overtwisting would work well for TSAs when uniform coils can be consistently formed. In this study, we realize uniform and consistent coil formation in overtwisted TSAs, which greatly increases their strain. Furthermore, we investigate methods for enabling uniform coil formation upon overtwisting the strings in a TSA and present a procedure to systematically "train" the strings. To the authors' best knowledge, this is the first study to experimentally investigate overtwisting for TSAs with different stiffnesses and realize consistent uniform coil formation. Ultra-high molecular-weight polyethylene (UHMWPE) strings form the stiff TSAs whereas compliant TSAs are realized with stretchable and conductive supercoiled polymer (SCP) strings. The strain, force, velocity, and torque of each overtwisted TSA was studied. Overtwisting and coiling resulted in approximately 70% strain in stiff TSAs and approximately 60% strain in compliant TSAs. This is more than twice the strain achieved through regular twisting. Lastly, the overtwisted TSA was successfully demonstrated in a robotic bicep.

Realizing high-performance soft robotic grippers is challenging because of the inherent limitations of the soft actuators and artificial muscles that drive them, including low force output, small actuation range, and poor compactness. Despite advances in this area, realizing compact soft grippers with high dexterity and force output is still challenging. This paper explores twisted string actuators (TSAs) to drive a soft robotic gripper. TSAs have been used in numerous robotic applications, but their inclusion in soft robots has been limited. The proposed design of the gripper was inspired by the human hand. Tunable stiffness was implemented in the fingers with antagonistic TSAs. The fingers' bending angles, actuation speed, blocked force output, and stiffness tuning were experimentally characterized. The gripper achieved a score of 6 on the Kapandji test and recreated 31 of the 33 grasps of the Feix GRASP taxonomy. It exhibited a maximum grasping force of 72 N, which was almost 13 times its own weight. A comparison study revealed that the proposed gripper exhibited equivalent or superior performance compared to other similar soft grippers.

Drones working together can create large 3D-printed structures made of foam or cement. The experiments are paving the way for a future where swarms of drones could help construct extremely tall or intricate buildings and other structures like bridges without the need for support scaffolding or large construction machinery. "We're talking about being able to build something of limitless size, theoretically speaking," says Robert Stuart-Smith at the University of Pennsylvania. Such creations would only be restricted by structural engineering constraints and factors like drone flight logistics. The drone swarm construction takes inspiration from animals such as wasps and termites.

A startup backed by a billionaire Brazilian family is partnering with e-commerce platform Farmers Business Network to offer robots that spray fertilizer and pesticides to US farmers. Solinftec's robots, which run on solar panels, are autonomous and were designed to apply fertilizer and weed killer only where needed. The company said the technology, already in use in Brazil, can reduce product use by as much as 70%. As a result of the deal, both companies will work with farmers in the US to commercialize the robot and to develop new methods for agrochemicals to be used with robotics technology.

Most of the popular Big Data analytics tools evolved to adapt their working environment to extract valuable information from a vast amount of unstructured data. The ability of data mining techniques to filter this helpful information from Big Data led to the term Big Data Mining. Shifting the scope of data from small-size, structured, and stable data to huge volume, unstructured, and quickly changing data brings many data management challenges. Different tools cope with these challenges in their own way due to their architectural limitations. There are numerous parameters to take into consideration when choosing the right data management framework based on the task at hand. In this paper, we present a comprehensive benchmark for two widely used Big Data analytics tools, namely Apache Spark and Hadoop MapReduce, on a common data mining task, i.e., classification. We employ several evaluation metrics to compare the performance of the benchmarked frameworks, such as execution time, accuracy, and scalability. These metrics are specialized to measure the performance for classification task. To the best of our knowledge, there is no previous study in the literature that employs all these metrics while taking into consideration task-specific concerns. We show that Spark is 5 times faster than MapReduce on training the model. Nevertheless, the performance of Spark degrades when the input workload gets larger. Scaling the environment by additional clusters significantly improves the performance of Spark. However, similar enhancement is not observed in Hadoop. Machine learning utility of MapReduce tend to have better accuracy scores than that of Spark, like around 3%, even in small size data sets.

Bi-layer metallic tube (BMT) plays an extremely crucial role in engineering applications, with rotary draw bending (RDB) the high-precision bending processing can be achieved, however, the product will further springback. Due to the complex structure of BMT and the high cost of dataset acquisi-tion, the existing methods based on mechanism research and machine learn-ing cannot meet the engineering requirements of springback prediction. Based on the preliminary mechanism analysis, a physical logic enhanced network (PE-NET) is proposed. The architecture includes ES-NET which equivalent the BMT to the single-layer tube, and SP-NET for the final predic-tion of springback with sufficient single-layer tube samples. Specifically, in the first stage, with the theory-driven pre-exploration and the data-driven pretraining, the ES-NET and SP-NET are constructed, respectively. In the second stage, under the physical logic, the PE-NET is assembled by ES-NET and SP-NET and then fine-tuned with the small sample BMT dataset and composite loss function. The validity and stability of the proposed method are verified by the FE simulation dataset, the small-sample dataset BMT springback angle prediction is achieved, and the method potential in inter-pretability and engineering applications are demonstrated.

Batch processes show several sources of variability, from raw materials' properties to initial and evolving conditions that change during the different events in the manufacturing process. In this chapter, we will illustrate with an industrial example how to use machine learning to reduce this apparent excess of data while maintaining the relevant information for process engineers. Two common use cases will be presented: 1) AutoML analysis to quickly find correlations in batch process data, and 2) trajectory analysis to monitor and identify anomalous batches leading to process control improvements.