The chemical space for designing materials is practically infinite. This makes disruptive progress by traditional physics-based modeling alone challenging. Yet, training data for identifying composition–structure–property relations by artificial intelligence are sparse. We discuss opportunities to discover new chemically complex materials by hybrid methods where physics laws are combined with artificial intelligence. Machine learning models have been widely applied to boost the computational efficiency of searching vast chemical space of compositionally complex materials. This Perspective summarizes the recent developments and proposes future opportunities, such as the physics-informed machine learning models.

End-to-end relation extraction (E2ERE) is an important task in information extraction, more so for biomedicine as scientific literature continues to grow exponentially. E2ERE typically involves identifying entities (or named entity recognition (NER)) and associated relations, while most RE tasks simply assume that the entities are provided upfront and end up performing relation classification. E2ERE is inherently more difficult than RE alone given the potential snowball effect of errors from NER leading to more errors in RE. A complex dataset in biomedical E2ERE is the ChemProt dataset (BioCreative VI, 2017) that identifies relations between chemical compounds and genes/proteins in scientific literature. ChemProt is included in all recent biomedical natural language processing benchmarks including BLUE, BLURB, and BigBio. However, its treatment in these benchmarks and in other separate efforts is typically not end-to-end, with few exceptions. In this effort, we employ a span-based pipeline approach to produce a new state-of-the-art E2ERE performance on the ChemProt dataset, resulting in $> 4\%$ improvement in F1-score over the prior best effort. Our results indicate that a straightforward fine-grained tokenization scheme helps span-based approaches excel in E2ERE, especially with regards to handling complex named entities. Our error analysis also identifies a few key failure modes in E2ERE for ChemProt.

Detection of effects of the parameters of the synthetic process on the microstructure of materials is an important, yet elusive goal of materials science. We develop a method for detecting effects based on copula theory, high dimensional distribution distances, and permutational statistics to analyze a designed experiment synthesizing plutonium oxide from Pu(III) Oxalate. We detect effects of strike order and oxalic acid feed on the microstructure of the resulting plutonium oxide, which match the literature well. We also detect excess bivariate effects between the pairs of acid concentration, strike order and precipitation temperature. Detecting changes in a material from differing constituents, processing steps, processing environments, and other material history is a core capability needed in material science.

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The TCPD-IPD dataset is a collection of questions and answers discussed in the Lower House of the Parliament of India during the Question Hour between 1999 and 2019. Although it is difficult to analyze such a huge collection manually, modern text analysis tools can provide a powerful means to navigate it. In this paper, we perform an exploratory analysis of the dataset. In particular, we present insightful corpus-level statistics and a detailed analysis of three subsets of the dataset. In the latter analysis, the focus is on understanding the temporal evolution of topics using a dynamic topic model. We observe that the parliamentary conversation indeed mirrors the political and socio-economic tensions of each period.

We describe a novel three-finger robot hand that has high resolution tactile sensing along the entire length of each finger. The fingers are compliant, constructed with a soft shell supported with a flexible endoskeleton. Each finger contains two cameras, allowing tactile data to be gathered along the front and side surfaces of the fingers. The gripper can perform an enveloping grasp of an object and extract a large amount of rich tactile data in a single grasp. By capturing data from many parts of the grasped object at once, we can do object recognition with a single grasp rather than requiring multiple touches. We describe our novel design and construction techniques which allow us to simultaneously satisfy the requirements of compliance and strength, and high resolution tactile sensing over large areas. The supplementary video can be found here: https://youtu.be/H1OYADtgj9k

Generic motion understanding from video involves not only tracking objects, but also perceiving how their surfaces deform and move. This information is useful to make inferences about 3D shape, physical properties and object interactions. While the problem of tracking arbitrary physical points on surfaces over longer video clips has received some attention, no dataset or benchmark for evaluation existed, until now. In this paper, we first formalize the problem, naming it tracking any point (TAP). We introduce a companion benchmark, TAP-Vid, which is composed of both real-world videos with accurate human annotations of point tracks, and synthetic videos with perfect ground-truth point tracks. Central to the construction of our benchmark is a novel semi-automatic crowdsourced pipeline which uses optical flow estimates to compensate for easier, short-term motion like camera shake, allowing annotators to focus on harder sections of video. We validate our pipeline on synthetic data and propose a simple end-to-end point tracking model TAP-Net, showing that it outperforms all prior methods on our benchmark when trained on synthetic data.

We investigate whether large language models can perform the creative hypothesis generation that human researchers regularly do. While the error rate is high, generative AI seems to be able to effectively structure vast amounts of scientific knowledge and provide interesting and testable hypotheses. The future scientific enterprise may include synergistic efforts with a swarm of "hypothesis machines", challenged by automated experimentation and adversarial peer reviews. In a university or research institute, a significant portion of fresh ideas arises out of discussions.

Additive manufacturing has been recognized as an industrial technological revolution for manufacturing, which allows fabrication of materials with complex three-dimensional (3D) structures directly from computer-aided design models. The mechanical properties of interpenetrating phase composites (IPCs), especially response to dynamic loading, highly depend on their 3D structures. In general, for each specified structural design, it could take hours or days to perform either finite element analysis (FEA) or experiments to test the mechanical response of IPCs to a given dynamic load. To accelerate the physics-based prediction of mechanical properties of IPCs for various structural designs, we employ a deep neural operator (DNO) to learn the transient response of IPCs under dynamic loading as surrogate of physics-based FEA models. We consider a 3D IPC beam formed by two metals with a ratio of Young's modulus of 2.7, wherein random blocks of constituent materials are used to demonstrate the generality and robustness of the DNO model. To obtain FEA results of IPC properties, 5,000 random time-dependent strain loads generated by a Gaussian process kennel are applied to the 3D IPC beam, and the reaction forces and stress fields inside the IPC beam under various loading are collected. Subsequently, the DNO model is trained using an incremental learning method with sequence-to-sequence training implemented in JAX, leading to a 100X speedup compared to widely used vanilla deep operator network models. After an offline training, the DNO model can act as surrogate of physics-based FEA to predict the transient mechanical response in terms of reaction force and stress distribution of the IPCs to various strain loads in one second at an accuracy of 98%. Also, the learned operator is able to provide extended prediction of the IPC beam subject to longer random strain loads at a reasonably well accuracy.

Blast furnace modeling and control is one of the important problems in the industrial field, and the black-box model is an effective mean to describe the complex blast furnace system. In practice, there are often different learning targets, such as safety and energy saving in industrial applications, depending on the application. For this reason, this paper proposes a framework to design a domain knowledge integrated classification model that yields a classifier for industrial application. Our knowledge incorporated learning scheme allows the users to create a classifier that identifies "important samples" (whose misclassifications can lead to severe consequences) more correctly, while keeping the proper precision of classifying the remaining samples. The effectiveness of the proposed method has been verified by two real blast furnace datasets, which guides the operators to utilize their prior experience for controlling the blast furnace systems better.