Vision-based tactile sensors that can measure 3D geometry of the contacting objects are crucial for robots to perform dexterous manipulation tasks. However, the existing sensors are usually complicated to fabricate and delicate to extend. In this work, we novelly take advantage of the reflection property of semitransparent elastomer to design a robust, low-cost, and easy-to-fabricate tactile sensor named DTact. DTact measures high-resolution 3D geometry accurately from the darkness shown in the captured tactile images with only a single image for calibration. In contrast to previous sensors, DTact is robust under various illumination conditions. Then, we build prototypes of DTact that have non-planar contact surfaces with minimal extra efforts and costs. Finally, we perform two intelligent robotic tasks including pose estimation and object recognition using DTact, in which DTact shows large potential in applications.

This article was published as a part of the Data Science Blogathon. Quantum computing is poised for prominence due to the exponential increase in computing capacity. Complex problems are challenging for traditional computers to solve but simple for quantum computers, making them the perfect tool for this task. A wealth of opportunities are opened up by such a development in nearly every facet of contemporary life. Google recently grabbed attention by announcing that it has achieved quantum supremacy, wherein its computers can carry out tasks that a traditional computer cannot.

The availability of property data is one of the major bottlenecks in the development of chemical processes, often requiring time-consuming and expensive experiments or limiting the design space to a small number of known molecules. This bottleneck has been the motivation behind the continuing development of predictive property models. For the property prediction of novel molecules, group contribution methods have been groundbreaking. In recent times, machine learning has joined the more established property prediction models. However, even with recent successes, the integration of physical constraints into machine learning models remains challenging. Physical constraints are vital to many thermodynamic properties, such as the Gibbs-Duhem relation, introducing an additional layer of complexity into the prediction. Here, we introduce SPT-NRTL, a machine learning model to predict thermodynamically consistent activity coefficients and provide NRTL parameters for easy use in process simulations. The results show that SPT-NRTL achieves higher accuracy than UNIFAC in the prediction of activity coefficients across all functional groups and is able to predict many vapor-liquid-equilibria with near experimental accuracy, as illustrated for the exemplary mixtures water/ethanol and chloroform/n-hexane. To ease the application of SPT-NRTL, NRTL-parameters of 100 000 000 mixtures are calculated with SPT-NRTL and provided online.

Contrast pattern mining (CPM) is an important and popular subfield of data mining. Traditional sequential patterns cannot describe the contrast information between different classes of data, while contrast patterns involving the concept of contrast can describe the significant differences between datasets under different contrast conditions. Based on the number of papers published in this field, we find that researchers' interest in CPM is still active. Since CPM has many research questions and research methods. It is difficult for new researchers in the field to understand the general situation of the field in a short period of time. Therefore, the purpose of this article is to provide an up-to-date comprehensive and structured overview of the research direction of contrast pattern mining. First, we present an in-depth understanding of CPM, including basic concepts, types, mining strategies, and metrics for assessing discriminative ability. Then we classify CPM methods according to their characteristics into boundary-based algorithms, tree-based algorithms, evolutionary fuzzy system-based algorithms, decision tree-based algorithms, and other algorithms. In addition, we list the classical algorithms of these methods and discuss their advantages and disadvantages. Advanced topics in CPM are presented. Finally, we conclude our survey with a discussion of the challenges and opportunities in this field.

In the field of materials science, microscopy is the first and often only accessible method for structural characterization. There is a growing interest in the development of machine learning methods that can automate the analysis and interpretation of microscopy images. Typically training of machine learning models requires large numbers of images with associated structural labels, however, manual labeling of images requires domain knowledge and is prone to human error and subjectivity. To overcome these limitations, we present a semi-supervised transfer learning approach that uses a small number of labeled microscopy images for training and performs as effectively as methods trained on significantly larger image datasets. Specifically, we train an image encoder with unlabeled images using self-supervised learning methods and use that encoder for transfer learning of different downstream image tasks (classification and segmentation) with a minimal number of labeled images for training. We test the transfer learning ability of two self-supervised learning methods: SimCLR and Barlow-Twins on transmission electron microscopy (TEM) images. We demonstrate in detail how this machine learning workflow applied to TEM images of protein nanowires enables automated classification of nanowire morphologies (e.g., single nanowires, nanowire bundles, phase separated) as well as segmentation tasks that can serve as groundwork for quantification of nanowire domain sizes and shape analysis. We also extend the application of the machine learning workflow to classification of nanoparticle morphologies and identification of different type of viruses from TEM images.

The macroscopic response of short fiber reinforced composites is dependent on an extensive range of microstructural parameters. Thus, micromechanical modeling of these materials is challenging and in some cases, computationally expensive. This is particularly important when path-dependent plastic behavior is needed to be predicted. A solution to this challenge is to enhance micromechanical solutions with machine learning techniques such as artificial neural networks. In this work, a recurrent deep neural network model is trained to predict the path-dependent elasto-plastic stress response of short fiber reinforced composites, given the microstructural parameters and the strain path. Micromechanical meanfield simulations are conducted to create a data base for training the validating the model. The model gives very accurate predictions in a computationally efficient manner when compared with independent micromechanical simulations.

Addressing a real world sequential decision problem with Reinforcement Learning (RL) usually starts with the use of a simulated environment that mimics real conditions. We present a novel open source RL environment for realistic crop management tasks. gym-DSSAT is a gym interface to the Decision Support System for Agrotechnology Transfer (DSSAT), a high fidelity crop simulator. DSSAT has been developped over the last 30 years and is widely recognized by agronomists. gym-DSSAT comes with predefined simulations based on real world maize experiments. The environment is as easy to use as any gym environment. We provide performance baselines using basic RL algorithms. We also briefly outline how the monolithic DSSAT simulator written in Fortran has been turned into a Python RL environment. Our methodology is generic and may be applied to similar simulators. We report on very preliminary experimental results which suggest that RL can help researchers to improve sustainability of fertilization and irrigation practices.

Deep generative models for graph-structured data offer a new angle on the problem of chemical synthesis: by optimizing differentiable models that directly generate molecular graphs, it is possible to side-step expensive search procedures in the discrete and vast space of chemical structures. We introduce MolGAN, an implicit, likelihood-free generative model for small molecular graphs that circumvents the need for expensive graph matching procedures or node ordering heuristics of previous likelihood-based methods. Our method adapts generative adversarial networks (GANs) to operate directly on graph-structured data. We combine our approach with a reinforcement learning objective to encourage the generation of molecules with specific desired chemical properties. In experiments on the QM9 chemical database, we demonstrate that our model is capable of generating close to 100% valid compounds. MolGAN compares favorably both to recent proposals that use string-based (SMILES) representations of molecules and to a likelihood-based method that directly generates graphs, albeit being susceptible to mode collapse. Code at https://github.com/nicola-decao/MolGAN

Successful material selection is critical in designing and manufacturing products for design automation. Designers leverage their knowledge and experience to create high-quality designs by selecting the most appropriate materials through performance, manufacturability, and sustainability evaluation. Intelligent tools can help designers with varying expertise by providing recommendations learned from prior designs. To enable this, we introduce a graph representation learning framework that supports the material prediction of bodies in assemblies. We formulate the material selection task as a node-level prediction task over the assembly graph representation of CAD models and tackle it using Graph Neural Networks (GNNs). Evaluations over three experimental protocols performed on the Fusion 360 Gallery dataset indicate the feasibility of our approach, achieving a 0.75 top-3 micro-f1 score. The proposed framework can scale to large datasets and incorporate designers' knowledge into the learning process. These capabilities allow the framework to serve as a recommendation system for design automation and a baseline for future work, narrowing the gap between human designers and intelligent design agents.

The ever-increasing number of materials science articles makes it hard to infer chemistry-structure-property relations from published literature. We used natural language processing (NLP) methods to automatically extract material property data from the abstracts of polymer literature. As a component of our pipeline, we trained MaterialsBERT, a language model, using 2.4 million materials science abstracts, which outperforms other baseline models in three out of five named entity recognition datasets when used as the encoder for text. Using this pipeline, we obtained ~300,000 material property records from ~130,000 abstracts in 60 hours. The extracted data was analyzed for a diverse range of applications such as fuel cells, supercapacitors, and polymer solar cells to recover non-trivial insights. The data extracted through our pipeline is made available through a web platform at https://polymerscholar.org which can be used to locate material property data recorded in abstracts conveniently. This work demonstrates the feasibility of an automatic pipeline that starts from published literature and ends with a complete set of extracted material property information.