Machine learning methods have revolutionized the discovery process of new molecules and materials. However, the intensive training process of neural networks for molecules with ever-increasing complexity has resulted in exponential growth in computation cost, leading to long simulation time and high energy consumption. Photonic chip technology offers an alternative platform for implementing neural networks with faster data processing and lower energy usage compared to digital computers. Photonics technology is naturally capable of implementing complex-valued neural networks at no additional hardware cost. Here, we demonstrate the capability of photonic neural networks for predicting the quantum mechanical properties of molecules. To the best of our knowledge, this work is the first to harness photonic technology for machine learning applications in computational chemistry and molecular sciences, such as drug discovery and materials design. We further show that multiple properties can be learned simultaneously in a photonic chip via a multi-task regression learning algorithm, which is also the first of its kind as well, as most previous works focus on implementing a network in the classification task.

As a common appearance defect of concrete bridges, cracks are important indices for bridge structure health assessment. Although there has been much research on crack identification, research on the evolution mechanism of bridge cracks is still far from practical applications. In this paper, the state-of-the-art research on intelligent theories and methodologies for intelligent feature extraction, data fusion and crack detection based on data-driven approaches is comprehensively reviewed. The research is discussed from three aspects: the feature extraction level of the multimodal parameters of bridge cracks, the description level and the diagnosis level of the bridge crack damage states. We focus on previous research concerning the quantitative characterization problems of multimodal parameters of bridge cracks and their implementation in crack identification, while highlighting some of their major drawbacks. In addition, the current challenges and potential future research directions are discussed.

Synthesis planning programs trained on chemical reaction data can design efficient routes to new molecules of interest, but are limited in their ability to leverage rare chemical transformations. This challenge is acute for enzymatic reactions, which are valuable due to their selectivity and sustainability but are few in number. We report a retrosynthetic search algorithm using two neural network models for retrosynthesis–one covering 7984 enzymatic transformations and one 163,723 synthetic transformations–that balances the exploration of enzymatic and synthetic reactions to identify hybrid synthesis plans. This approach extends the space of retrosynthetic moves by thousands of uniquely enzymatic one-step transformations, discovers routes to molecules for which synthetic or enzymatic searches find none, and designs shorter routes for others. Application to (-)-Δ9 tetrahydrocannabinol (THC) (dronabinol) and R,R-formoterol (arformoterol) illustrates how our strategy facilitates the replacement of metal catalysis, high step counts, or costly enantiomeric resolution with more elegant hybrid proposals. The identification of synthetic routes combining enzymatic and non-enzymatic reactions has been challenging and requiring expert knowledge. Here, the authors describe a computational retrosynthetic approach relying on neural network models for planning synthetic routes using both strategies.

National Association of Securities Dealers Automated Quotations(NASDAQ) is an American stock exchange based. It is one of the most valuable stock economic indices in the world and is located in New York City \cite{pagano2008quality}. The volatility of the stock market and the influence of economic indicators such as crude oil, gold, and the dollar in the stock market, and NASDAQ shares are also affected and have a volatile and chaotic nature \cite{firouzjaee2022lstm}.In this article, we have examined the effect of oil, dollar, gold, and the volatility of the stock market in the economic market, and then we have also examined the effect of these indicators on NASDAQ stocks. Then we started to analyze the impact of the feedback on the past prices of NASDAQ stocks and its impact on the current price. Using PCA and Linear Regression algorithm, we have designed an optimal dynamic learning experience for modeling these stocks. The results obtained from the quantitative analysis are consistent with the results of the qualitative analysis of economic studies, and the modeling done with the optimal dynamic experience of machine learning justifies the current price of NASDAQ shares.

Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A particularly active and fruitful approach involves classifying the different combinations of interacting chemical moieties, as understanding the relative energetics of different interactions enables the design of molecular crystals and fine-tuning their stabilities. While this is usually performed based on the empirical observation of the most commonly encountered motifs in known crystal structures, we propose to apply a combination of supervised and unsupervised machine-learning techniques to automate the construction of an extensive library of molecular building blocks. We introduce a structural descriptor tailored to the prediction of the binding (lattice) energy and apply it to a curated dataset of organic crystals and exploit its atom-centered nature to obtain a data-driven assessment of the contribution of different chemical groups to the lattice energy of the crystal. We then interpret this library using a low-dimensional representation of the structure-energy landscape and discuss selected examples of the insights into crystal engineering that can be extracted from this analysis, providing a complete database to guide the design of molecular materials.

Artificial Intelligence (AI) and Machine Learning (ML) are weaving their way into the fabric of society, where they are playing a crucial role in numerous facets of our lives. As we witness the increased deployment of AI and ML in various types of devices, we benefit from their use into energy-efficient algorithms for low powered devices. In this paper, we investigate a scale and medium that is far smaller than conventional devices as we move towards molecular systems that can be utilized to perform machine learning functions, i.e., Molecular Machine Learning (MML). Fundamental to the operation of MML is the transport, processing, and interpretation of information propagated by molecules through chemical reactions. We begin by reviewing the current approaches that have been developed for MML, before we move towards potential new directions that rely on gene regulatory networks inside biological organisms as well as their population interactions to create neural networks. We then investigate mechanisms for training machine learning structures in biological cells based on calcium signaling and demonstrate their application to build an Analog to Digital Converter (ADC). Lastly, we look at potential future directions as well as challenges that this area could solve.

As of 2022, greenhouse gases (GHG) emissions reporting and auditing are not yet compulsory for all companies and methodologies of measurement and estimation are not unified. We propose a machine learning-based model to estimate scope 1 and scope 2 GHG emissions of companies not reporting them yet. Our model, specifically designed to be transparent and completely adapted to this use case, is able to estimate emissions for a large universe of companies. It shows good out-of-sample global performances as well as good out-of-sample granular performances when evaluating it by sectors, by countries or by revenues buckets. We also compare our results to those of other providers and find our estimates to be more accurate. Thanks to the proposed explainability tools using Shapley values, our model is fully interpretable, the user being able to understand which factors split explain the GHG emissions for each particular company.

We demonstrate a Physics-informed Neural Network (PINN) based model for real-time health monitoring of a heat exchanger, that plays a critical role in improving energy efficiency of thermal power plants. A hypernetwork based approach is used to enable the domain-decomposed PINN learn the thermal behavior of the heat exchanger in response to dynamic boundary conditions, eliminating the need to re-train. As a result, we achieve orders of magnitude reduction in inference time in comparison to existing PINNs, while maintaining the accuracy on par with the physics-based simulations. This makes the approach very attractive for predictive maintenance of the heat exchanger in digital twin environments.

Nowadays, with the rapid development of the Internet, the era of big data has come. The Internet generates huge amounts of data every day. However, extracting meaningful information from massive data is like looking for a needle in a haystack. Data mining techniques can provide various feasible methods to solve this problem. At present, many sequential rule mining (SRM) algorithms are presented to find sequential rules in databases with sequential characteristics. These rules help people extract a lot of meaningful information from massive amounts of data. How can we achieve compression of mined results and reduce data size to save storage space and transmission time? Until now, there has been little research on the compression of SRM. In this paper, combined with the Minimum Description Length (MDL) principle and under the two metrics (support and confidence), we introduce the problem of compression of SRM and also propose a solution named ComSR for MDL-based compressing of sequential rules based on the designed sequential rule coding scheme. To our knowledge, we are the first to use sequential rules to encode an entire database. A heuristic method is proposed to find a set of compact and meaningful sequential rules as much as possible. ComSR has two trade-off algorithms, ComSR_non and ComSR_ful, based on whether the database can be completely compressed. Experiments done on a real dataset with different thresholds show that a set of compact and meaningful sequential rules can be found. This shows that the proposed method works.

Humans can leverage physical interaction to teach robot arms. As the human kinesthetically guides the robot through demonstrations, the robot learns the desired task. While prior works focus on how the robot learns, it is equally important for the human teacher to understand what their robot is learning. Visual displays can communicate this information; however, we hypothesize that visual feedback alone misses out on the physical connection between the human and robot. In this paper we introduce a novel class of soft haptic displays that wrap around the robot arm, adding signals without affecting that interaction. We first design a pneumatic actuation array that remains flexible in mounting. We then develop single and multi-dimensional versions of this wrapped haptic display, and explore human perception of the rendered signals during psychophysic tests and robot learning. We ultimately find that people accurately distinguish single-dimensional feedback with a Weber fraction of 11.4%, and identify multi-dimensional feedback with 94.5% accuracy. When physically teaching robot arms, humans leverage the single- and multi-dimensional feedback to provide better demonstrations than with visual feedback: our wrapped haptic display decreases teaching time while increasing demonstration quality. This improvement depends on the location and distribution of the wrapped haptic display. You can see videos of our device and experiments here: https://youtu.be/yPcMGeqsjdM