Materials
Seabed Mining for the Sake of Clean Energy Is a Wicked Trade-Off
Deep-sea mining would cause "extensive and irreversible" damage to sensitive habitats.NOAA This story was originally published by the Guardian and is reproduced here as part of the Climate Desk collaboration. An investigation by conservationists has found evidence that deep-seabed mining of rare minerals could cause "extensive and irreversible" damage to the planet. The report, published on Monday by the international wildlife charity Fauna & Flora, adds to the growing controversy that surrounds proposals to sweep the ocean floor of rare minerals that include cobalt, manganese and nickel. Mining companies want to exploit these deposits--which are crucial to the alternative energy sector--because land supplies are running low, they say.
Material-agnostic Shaping of Granular Materials with Optimal Transport
Alatur, Nikhilesh, Andersson, Olov, Siegwart, Roland, Ott, Lionel
From construction materials, such as sand or asphalt, to kitchen ingredients, like rice, sugar, or salt; the world is full of granular materials. Despite impressive progress in robotic manipulation, manipulating and interacting with granular material remains a challenge due to difficulties in perceiving, representing, modelling, and planning for these variable materials that have complex internal dynamics. While some prior work has looked into estimating or learning accurate dynamics models for granular materials, the literature is still missing a more abstract planning method that can be used for planning manipulation actions for granular materials with unknown material properties. In this work, we leverage tools from optimal transport and connect them to robot motion planning. We propose a heuristics-based sweep planner that does not require knowledge of the material's properties and directly uses a height map representation to generate promising sweeps. These sweeps transform granular material from arbitrary start shapes into arbitrary target shapes. We apply the sweep planner in a fast and reactive feedback loop and avoid the need for model-based planning over multiple time steps. We validate our approach with a large set of simulation and hardware experiments where we show that our method is capable of efficiently solving several complex tasks, including gathering, separating, and shaping of several types of granular materials into different target shapes.
Online Ensemble of Models for Optimal Predictive Performance with Applications to Sector Rotation Strategy
Asset-specific factors are commonly used to forecast financial returns and quantify asset-specific risk premia. Using various machine learning models, we demonstrate that the information contained in these factors leads to even larger economic gains in terms of forecasts of sector returns and the measurement of sector-specific risk premia. To capitalize on the strong predictive results of individual models for the performance of different sectors, we develop a novel online ensemble algorithm that learns to optimize predictive performance. The algorithm continuously adapts over time to determine the optimal combination of individual models by solely analyzing their most recent prediction performance. This makes it particularly suited for time series problems, rolling window backtesting procedures, and systems of potentially black-box models. We derive the optimal gain function, express the corresponding regret bounds in terms of the out-of-sample R-squared measure, and derive optimal learning rate for the algorithm. Empirically, the new ensemble outperforms both individual machine learning models and their simple averages in providing better measurements of sector risk premia. Moreover, it allows for performance attribution of different factors across various sectors, without conditioning on a specific model. Finally, by utilizing monthly predictions from our ensemble, we develop a sector rotation strategy that significantly outperforms the market. The strategy remains robust against various financial factors, periods of financial distress, and conservative transaction costs. Notably, the strategy's efficacy persists over time, exhibiting consistent improvement throughout an extended backtesting period and yielding substantial profits during the economic turbulence of the COVID-19 pandemic.
A Comprehensive and Versatile Multimodal Deep Learning Approach for Predicting Diverse Properties of Advanced Materials
Muroga, Shun, Miki, Yasuaki, Hata, Kenji
Classical methods, such as ab initio calculations and molecular dynamics simulations, compute atomic and electronic states based on fundamental principles of quantum and classical mechanics (Figure 1A.). Although accurate, these methods are restricted to materials with simple structures, like molecules and crystals, and struggle with complex materials at larger scales. Advances in computational materials science have significantly broadened the range of materials that can be addressed, not only through improvements in classical approaches but also through new data-driven methods, including machine learning, deep learning, and generative deep learning. However, even the most advanced techniques still face challenges in predicting multiple physical properties of conventional composites like plastics, metal alloys, and rubbers, commonly used in everyday life. One example of advanced classical simulations is high-throughput simulations, which accelerate ab initio calculations using efficient algorithms and advanced computational resources to calculate electronic states for billions of atoms and various physical properties of polymers.
AI-driven Hypergraph Network of Organic Chemistry: Network Statistics and Applications in Reaction Classification
Mann, Vipul, Venkatasubramanian, Venkat
Rapid discovery of new reactions and molecules in recent years has been facilitated by the advancements in high throughput screening, accessibility to a much more complex chemical design space, and the development of accurate molecular modeling frameworks. A holistic study of the growing chemistry literature is, therefore, required that focuses on understanding the recent trends and extrapolating them into possible future trajectories. To this end, several network theory-based studies have been reported that use a directed graph representation of chemical reactions. Here, we perform a study based on representing chemical reactions as hypergraphs where the hyperedges represent chemical reactions and nodes represent the participating molecules. We use a standard reactions dataset to construct a hypernetwork and report its statistics such as degree distributions, average path length, assortativity or degree correlations, PageRank centrality, and graph-based clusters (or communities). We also compute each statistic for an equivalent directed graph representation of reactions to draw parallels and highlight differences between the two. To demonstrate the AI applicability of hypergraph reaction representation, we generate dense hypergraph embeddings and use them in the reaction classification problem. We conclude that the hypernetwork representation is flexible, preserves reaction context, and uncovers hidden insights that are otherwise not apparent in a traditional directed graph representation of chemical reactions.
Artificial intelligence approaches for materials-by-design of energetic materials: state-of-the-art, challenges, and future directions
Choi, Joseph B., Nguyen, Phong C. H., Sen, Oishik, Udaykumar, H. S., Baek, Stephen
Energetic materials (EM) cover a wide spectrum of propellants, pyrotechnics, and explosives and are key components in military applications for propulsion and munition systems and in civilian applications such as construction and mining [1]. Heterogenous/composite EMs have complex microstructures which significantly influence--along with chemistry--the property and performance of these materials [2-8]. There is increasing research interest in controlling the microstructure of EM, to engineer their properties and performance for targeted functional specificity [9-10]. EMs are typically solid-solid composites of organic energetic crystals (commonly CHNO compounds), inclusions (i.e., metals, nanoparticles), and plastic binders. The CHNO materials are commonly categorized based on how sensitive they are to an external load/mechanical insult. They can range f rom'insensitive' (such as TATB - based EMs [11]) to'highly sensitive' (PETN-based EMs [12-13]) with others such as HMX, CL-20, and RDX ranging in between [14]. The sensitivity is closely connected with the molecular structure of these species of EMs within the CHNO family. However, when they are formed into propellants and explosives, the sensitivity is also impacted by the physical structure, composition, and formulation of the material mixtures, as reviewed by Handley et al. [1]. In other words, the design of a mixture and its microstructure can define the overall properties and performance characteristics of formed EM, thus opening the possibility of systematic methods to engineer materials by their design.
GelSight Baby Fin Ray: A Compact, Compliant, Flexible Finger with High-Resolution Tactile Sensing
Liu, Sandra Q., Ma, Yuxiang, Adelson, Edward H.
The synthesis of tactile sensing with compliance is essential to many fields, from agricultural usages like fruit picking, to sustainability practices such as sorting recycling, to the creation of safe home-care robots for the elderly to age with dignity. From tactile sensing, we can discern material properties, recognize textures, and determine softness, while with compliance, we are able to securely and safely interact with the objects and the environment around us. These two abilities can culminate into a useful soft robotic gripper, such as the original GelSight Fin Ray, which is able to grasp a large variety of different objects and also perform a simple household manipulation task: wine glass reorientation. Although the original GelSight Fin Ray solves the problem of interfacing a generally rigid, high-resolution sensor with a soft, compliant structure, we can improve the robustness of the sensor and implement techniques that make such camera-based tactile sensors applicable to a wider variety of soft robot designs. We first integrate flexible mirrors and incorporate the rigid electronic components into the base of the gripper, which greatly improves the compliance of the Fin Ray structure. Then, we synthesize a flexible and high-elongation silicone adhesive-based fluorescent paint, which can provide good quality 2D tactile localization results for our sensor. Finally, we incorporate all of these techniques into a new design: the Baby Fin Ray, which we use to dig through clutter, and perform successful classification of nuts in their shells. The supplementary video can be found here: https://youtu.be/_oD_QFtYTPM
Chemistry Lab Automation via Constrained Task and Motion Planning
Yoshikawa, Naruki, Li, Andrew Zou, Darvish, Kourosh, Zhao, Yuchi, Xu, Haoping, Kuramshin, Artur, Aspuru-Guzik, Alรกn, Garg, Animesh, Shkurti, Florian
Chemists need to perform many laborious and time-consuming experiments in the lab to discover and understand the properties of new materials. To support and accelerate this process, we propose a robot framework for manipulation that autonomously performs chemistry experiments. Our framework receives high-level abstract descriptions of chemistry experiments, perceives the lab workspace, and autonomously plans multi-step actions and motions. The robot interacts with a wide range of lab equipment and executes the generated plans. A key component of our method is constrained task and motion planning using PDDLStream solvers. Preventing collisions and spillage is done by introducing a constrained motion planner. Our planning framework can conduct different experiments employing implemented actions and lab tools. We demonstrate the utility of our framework on pouring skills for various materials and two fundamental chemical experiments for materials synthesis: solubility and recrystallization.
Informed Machine Learning, Centrality, CNN, Relevant Document Detection, Repatriation of Indigenous Human Remains
Bashar, Md Abul, Nayak, Richi, Knapman, Gareth, Turnbull, Paul, Fforde, Cressida
Among the pressing issues facing Australian and other First Nations peoples is the repatriation of the bodily remains of their ancestors, which are currently held in Western scientific institutions. The success of securing the return of these remains to their communities for reburial depends largely on locating information within scientific and other literature published between 1790 and 1970 documenting their theft, donation, sale, or exchange between institutions. This article reports on collaborative research by data scientists and social science researchers in the Research, Reconcile, Renew Network (RRR) to develop and apply text mining techniques to identify this vital information. We describe our work to date on developing a machine learning-based solution to automate the process of finding and semantically analysing relevant texts. Classification models, particularly deep learning-based models, are known to have low accuracy when trained with small amounts of labelled (i.e. relevant/non-relevant) documents. To improve the accuracy of our detection model, we explore the use of an Informed Neural Network (INN) model that describes documentary content using expert-informed contextual knowledge. Only a few labelled documents are used to provide specificity to the model, using conceptually related keywords identified by RRR experts in provenance research. The results confirm the value of using an INN network model for identifying relevant documents related to the investigation of the global commercial trade in Indigenous human remains. Empirical analysis suggests that this INN model can be generalized for use by other researchers in the social sciences and humanities who want to extract relevant information from large textual corpora.
New machine-learning approach identifies one molecule in a billion selectively, with graphene sensors
Graphene's 2D nature, single molecule sensitivity, low noise, and high carrier concentration have generated a lot of interest in its application in gas sensors. However, due to its inherent non-selectivity, and huge p-doping in atmospheric air, its applications in gas sensing are often limited to controlled environments such as nitrogen, dry air, or synthetic humid air. While humidity conditions in synthetic air could be used to achieve controlled hole doping of the graphene channel, this does not adequately mirror the situation in atmospheric air. Moreover, atmospheric air contains several gases with concentrations similar to or larger than the analytic gas. Such shortcomings of graphene-based sensors hinder selective gas detection and molecular species identification in atmospheric air, which is required for applications in environmental monitoring, and non-invasive medical diagnosis of ailments.