Abstract--Although gold nanorods have been the subject of much research, the pathways for controlling their shape and thereby their optical properties remain largely heuristically understood. Although it is apparent that the simultaneous presence of and interaction between various reagents during synthesis control these properties, computational and experimental approaches for exploring the synthesis space can be either intractable or too time-consuming in practice. This motivates an alternative approach leveraging the wealth of synthesis information already embedded in the body of scientific literature by developing tools to extract relevant structured data in an automated, high-throughput manner. To that end, we present an approach using the powerful GPT-3 language model to extract structured multi-step seed-mediated growth procedures and outcomes for gold nanorods from unstructured scientific text. GPT-3 prompt completions are finetuned to predict synthesis templates in the form of JSON documents from unstructured text input with an overall accuracy of 86%. The performance is notable, considering the model is performing simultaneous entity recognition and relation extraction. We present a dataset of 11,644 entities extracted from 1,137 papers, resulting in 268 papers with at least one complete seed-mediated gold nanorod growth procedure and outcome for a total of 332 complete procedures. In the last three semiconductor technology,[11, 12] biomedicine,[13, 14] and decades, chemists have developed the ability to synthesize cosmetics.[15] The suitability of a nanoparticle for a particular anisotropic metal nanoparticles in a controllable and re-application depends on its morphology and size, which correspond to different plasmonic properties.[16,

In 2017, a research paper compared 18 Time Series Classification (TSC) algorithms on 85 datasets from the University of California, Riverside (UCR) archive. This study, commonly referred to as a `bake off', identified that only nine algorithms performed significantly better than the Dynamic Time Warping (DTW) and Rotation Forest benchmarks that were used. The study categorised each algorithm by the type of feature they extract from time series data, forming a taxonomy of five main algorithm types. This categorisation of algorithms alongside the provision of code and accessible results for reproducibility has helped fuel an increase in popularity of the TSC field. Over six years have passed since this bake off, the UCR archive has expanded to 112 datasets and there have been a large number of new algorithms proposed. We revisit the bake off, seeing how each of the proposed categories have advanced since the original publication, and evaluate the performance of newer algorithms against the previous best-of-category using an expanded UCR archive. We extend the taxonomy to include three new categories to reflect recent developments. Alongside the originally proposed distance, interval, shapelet, dictionary and hybrid based algorithms, we compare newer convolution and feature based algorithms as well as deep learning approaches. We introduce 30 classification datasets either recently donated to the archive or reformatted to the TSC format, and use these to further evaluate the best performing algorithm from each category. Overall, we find that two recently proposed algorithms, Hydra+MultiROCKET and HIVE-COTEv2, perform significantly better than other approaches on both the current and new TSC problems.

Accurate and efficient prediction of polymer properties is of great significance in polymer design. Conventionally, expensive and time-consuming experiments or simulations are required to evaluate polymer functions. Recently, Transformer models, equipped with self-attention mechanisms, have exhibited superior performance in natural language processing. However, such methods have not been investigated in polymer sciences. Herein, we report TransPolymer, a Transformer-based language model for polymer property prediction. Our proposed polymer tokenizer with chemical awareness enables learning representations from polymer sequences. Rigorous experiments on ten polymer property prediction benchmarks demonstrate the superior performance of TransPolymer. Moreover, we show that TransPolymer benefits from pretraining on large unlabeled dataset via Masked Language Modeling. Experimental results further manifest the important role of self-attention in modeling polymer sequences. We highlight this model as a promising computational tool for promoting rational polymer design and understanding structure-property relationships from a data science view.

This study presents a systematic machine learning approach for creating efficient hybrid models and discovering sorption uptake models in non-linear advection-diffusion-sorption systems. It demonstrates an effective method to train these complex systems using gradient based optimizers, adjoint sensitivity analysis, and JIT-compiled vector Jacobian products, combined with spatial discretization and adaptive integrators. Sparse and symbolic regression were employed to identify missing functions in the artificial neural network. The robustness of the proposed method was tested on an in-silico data set of noisy breakthrough curve observations of fixed-bed adsorption, resulting in a well-fitted hybrid model. The study successfully reconstructed sorption uptake kinetics using sparse and symbolic regression, and accurately predicted breakthrough curves using identified polynomials, highlighting the potential of the proposed framework for discovering sorption kinetic law structures.

Machine learning (ML), including deep learning, has recently gained tremendous popularity in a wide range of applications. However, like traditional software, ML applications are not immune to the bugs that result from programming errors. Explicit programming errors usually manifest through error messages and stack traces. These stack traces describe the chain of function calls that lead to an anomalous situation, or exception. Indeed, these exceptions may cross the entire software stack (including applications and libraries). Thus, studying the patterns in stack traces can help practitioners and researchers understand the causes of exceptions in ML applications and the challenges faced by ML developers. To that end, we mine Stack Overflow (SO) and study 11,449 stack traces related to seven popular Python ML libraries. First, we observe that ML questions that contain stack traces gain more popularity than questions without stack traces; however, they are less likely to get accepted answers. Second, we observe that recurrent patterns exists in ML stack traces, even across different ML libraries, with a small portion of patterns covering many stack traces. Third, we derive five high-level categories and 25 low-level types from the stack trace patterns: most patterns are related to python basic syntax, model training, parallelization, data transformation, and subprocess invocation. Furthermore, the patterns related to subprocess invocation, external module execution, and remote API call are among the least likely to get accepted answers on SO. Our findings provide insights for researchers, ML library providers, and ML application developers to improve the quality of ML libraries and their applications.

Nonlinear systems, such as with degrading hysteretic behavior, are often encountered in engineering applications. In addition, due to the ubiquitous presence of uncertainty and the modeling of such systems becomes increasingly difficult. On the other hand, datasets from pristine models developed without knowing the nature of the degrading effects can be easily obtained. In this paper, we use datasets from pristine models without considering the degrading effects of hysteretic systems as low-fidelity representations that capture many of the important characteristics of the true system's behavior to train a deep operator network (DeepONet). Three numerical examples are used to show that the proposed use of the DeepONets to model the discrepancies between the low-fidelity model and the true system's response leads to significant improvements in the prediction error in the presence of uncertainty in the model parameters for degrading hysteretic systems.

Neural networks have been successfully employed in various domains such as classification, regression and clustering, etc. Generally, the back propagation (BP) based iterative approaches are used to train the neural networks, however, it results in the issues of local minima, sensitivity to learning rate and slow convergence. To overcome these issues, randomization based neural networks such as random vector functional link (RVFL) network have been proposed. RVFL model has several characteristics such as fast training speed, direct links, simple architecture, and universal approximation capability, that make it a viable randomized neural network. This article presents the first comprehensive review of the evolution of RVFL model, which can serve as the extensive summary for the beginners as well as practitioners. We discuss the shallow RVFLs, ensemble RVFLs, deep RVFLs and ensemble deep RVFL models. The variations, improvements and applications of RVFL models are discussed in detail. Moreover, we discuss the different hyperparameter optimization techniques followed in the literature to improve the generalization performance of the RVFL model. Finally, we give potential future research directions/opportunities that can inspire the researchers to improve the RVFL's architecture and learning algorithm further.

Marine chlorophyll which is present within phytoplankton are the basis of photosynthesis and they have a high significance in sustaining ecological balance as they highly contribute toward global primary productivity and comes under the food chain of many marine organisms. Imbalance in the concentrations of phytoplankton can disrupt the ecological balance. The growth of phytoplankton depends upon the optimum concentrations of physiochemical constituents like iron, nitrates, phosphates, pH level, salinity, etc. and deviations from an ideal concentration can affect the growth of phytoplankton which can ultimately disrupt the ecosystem at a large scale. Thus the analysis of such constituents has high significance to estimate the probable growth of marine phytoplankton. The advancements of remote sensing technologies have improved the scope to remotely study the physiochemical constituents on a global scale. The machine learning techniques have made it possible to predict the marine chlorophyll levels based on physiochemical properties and deep learning helped to do the same but in a more advanced manner simulating the working principle of a human brain. In this study, we have used machine learning and deep learning for the Bay of Bengal to establish a regression model of chlorophyll levels based on physiochemical features and discussed its reliability and performance for different regression models. This could help to estimate the amount of chlorophyll present in water bodies based on physiochemical features so we can plan early in case there arises a possibility of disruption in the ecosystem due to imbalance in marine phytoplankton.

Is tractable tokenization for humans also tractable for machine learning models? This study investigates relations between tractable tokenization for humans (e.g., appropriateness and readability) and one for models of machine learning (e.g., performance on an NLP task). We compared six tokenization methods on the Japanese commonsense question-answering dataset (JCommmonsenseQA in JGLUE). We tokenized question texts of the QA dataset with different tokenizers and compared the performance of human annotators and machine-learning models. Besides,we analyze relationships among the performance, appropriateness of tokenization, and response time to questions. This paper provides a quantitative investigation result that shows the tractable tokenizations for humans and machine learning models are not necessarily the same as each other.

Development of robust concrete mixes with a lower environmental impact is challenging due to natural variability in constituent materials and a multitude of possible combinations of mix proportions. Making reliable property predictions with machine learning can facilitate performance-based specification of concrete, reducing material inefficiencies and improving the sustainability of concrete construction. In this work, we develop a machine learning algorithm that can utilize intermediate target variables and their associated noise to predict the final target variable. We apply the methodology to specify a concrete mix that has high resistance to carbonation, and another concrete mix that has low environmental impact. Both mixes also fulfill targets on the strength, density, and cost. The specified mixes are experimentally validated against their predictions. Our generic methodology enables the exploitation of noise in machine learning, which has a broad range of applications in structural engineering and beyond.