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This research is a quantitative descriptive study that aims to analyze the increase in activity and learning outcomes of salt hydrolysis of Class XI MIPA students at SMA Negeri 11 Makassar through discovery learning model. The types of activities that are used as indicators are visual, writing, oral, listening and mental activity. Learning outcomes are seen from five indicators, namely: 1) Understanding the principle of the hydrolysis reaction, 2) Analyzing salts that undergo hydrolysis, 3) Writing the hydrolysis reaction equation, 4) Determining the hydrolysis constants and pH of the hydrolyzed salt solution, and 5) Determining the graph the relationship between changes in pH value in acid-base titrations to explain the nature of the hydrolyzed salt. Research data obtained through observation of learning activities during learning process and evaluation at the end of each lesson of salt hydrolysis. The results shows that students’ learning activities other than oral and listening activity are in the very active category in all syntax, but for oral and listening activities in data processing syntax and proof that initially in the active enough category, each meeting has increased into a category active at the next meeting. Likewise, learning outcomes have increased from each meeting by 14%. The indicators of salt hydrolysis that experience completeness are the first, the fourth and the fifth indicators.

This classroom action research is aimed to improve teaching learning process and students' achievement by applying Discovery Learning model. The subject of this research was the second semester mathematic students of tenth grade science class in MAN 2 Model Pekanbaru year 2016/2017 which consisted of 13 male students and 17 female students. There were two types of instruments used in this research namely observation sheets to record the teaching learning process and students' achievement test to obtain students' score achievement. From the observation sheets which were analyzed descriptively narratively and the second instrument which were analyzed descriptively statistically, it was found that there was a significant improvement in the teaching learning process and the number of students who reached the minimum passing grade increased before the treatment was carried out towards the Cycle I and Cycle II. In the regard of knowledge competence, there were only 11 students or 36,67% who reached the minimum passing grade before the treatment, became 15 students or 50% at the first cycle and 21 students or 70% at the second cycle. In the regard of skill competence, the number of students who reached minimum passing grade from the first cycle with a percentage of 23.33% was increased to 50% in the second cycle. According to the finding of this research, it can be concluded that the implementation of Discovery Learning (DL) model successfully improved the mathematic of second semester students of tenth grade science class in MAN 2 Model Pekanbaru year 2016/2017.

Generative models are becoming a tool of choice for exploring the molecular space. These models learn on a large training dataset and produce novel molecular structures with similar properties. Generated structures can be utilized for virtual screening or training semi-supervized predictive models in the downstream tasks. While there are plenty of generative models, it is unclear how to compare and rank them. In this work, we introduce a benchmarking platform called Molecular Sets (MOSES) to standardize training and comparison of molecular generative models. MOSES provides training and testing datasets, and a set of metrics to evaluate the quality and diversity of generated structures. We have implemented and compared several molecular generation models and suggest to use our results as reference points for further advancements in generative chemistry research. The platform and source code are available at https://github.com/molecularsets/moses .

Symbolic regression is emerging as a promising machine learning method for learning succinct underlying interpretable mathematical expressions directly from data. Whereas it has been traditionally tackled with genetic programming, it has recently gained a growing interest in deep learning as a data-driven model discovery tool, achieving significant advances in various application domains ranging from fundamental to applied sciences. In this survey, we present a structured and comprehensive overview of symbolic regression methods, review the adoption of these methods for model discovery in various areas, and assess their effectiveness. We have also grouped state-of-the-art symbolic regression applications in a categorized manner in a living review.

Identification of drug-target interactions (DTIs) plays a key role in drug discovery. The high cost and labor-intensive nature of in vitro and in vivo experiments have highlighted the importance of in silico-based DTI prediction approaches. In several computational models, conventional protein descriptors have been shown to not be sufficiently informative to predict accurate DTIs. Thus, in this study, we propose a deep learning based DTI prediction model capturing local residue patterns of proteins participating in DTIs. When we employ a convolutional neural network (CNN) on raw protein sequences, we perform convolution on various lengths of amino acids subsequences to capture local residue patterns of generalized protein classes. We train our model with large-scale DTI information and demonstrate the performance of the proposed model using an independent dataset that is not seen during the training phase. As a result, our model performs better than previous protein descriptor-based models. Also, our model performs better than the recently developed deep learning models for massive prediction of DTIs. By examining pooled convolution results, we confirmed that our model can detect binding sites of proteins for DTIs. In conclusion, our prediction model for detecting local residue patterns of target proteins successfully enriches the protein features of a raw protein sequence, yielding better prediction results than previous approaches. Our code is available at https://github.com/GIST-CSBL/DeepConv-DTI.

The discovery of novel structural classes of antibiotics is urgently needed to address the ongoing antibiotic resistance crisis 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 – 9 . Deep learning approaches have aided in exploring chemical spaces 1 , 10 , 11 , 12 , 13 , 14 – 15 ; these typically use black box models and do not provide chemical insights. Here we reasoned that the chemical substructures associated with antibiotic activity learned by neural network models can be identified and used to predict structural classes of antibiotics. We tested this hypothesis by developing an explainable, substructure-based approach for the efficient, deep learning-guided exploration of chemical spaces. We determined the antibiotic activities and human cell cytotoxicity profiles of 39,312 compounds and applied ensembles of graph neural networks to predict antibiotic activity and cytotoxicity for 12,076,365 compounds. Using explainable graph algorithms, we identified substructure-based rationales for compounds with high predicted antibiotic activity and low predicted cytotoxicity. We empirically tested 283 compounds and found that compounds exhibiting antibiotic activity against Staphylococcus aureus were enriched in putative structural classes arising from rationales. Of these structural classes of compounds, one is selective against methicillin-resistant S. aureus (MRSA) and vancomycin-resistant enterococci, evades substantial resistance, and reduces bacterial titres in mouse models of MRSA skin and systemic thigh infection. Our approach enables the deep learning-guided discovery of structural classes of antibiotics and demonstrates that machine learning models in drug discovery can be explainable, providing insights into the chemical substructures that underlie selective antibiotic activity. An explainable deep learning model using a chemical substructure-based approach for the exploration of chemical compound libraries identified structural classes of compounds with antibiotic activity and low toxicity.

Graph neural networks (GNN) has been considered as an attractive modelling method for molecular property prediction, and numerous studies have shown that GNN could yield more promising results than traditional descriptor-based methods. In this study, based on 11 public datasets covering various property endpoints, the predictive capacity and computational efficiency of the prediction models developed by eight machine learning (ML) algorithms, including four descriptor-based models (SVM, XGBoost, RF and DNN) and four graph-based models (GCN, GAT, MPNN and Attentive FP), were extensively tested and compared. The results demonstrate that on average the descriptor-based models outperform the graph-based models in terms of prediction accuracy and computational efficiency. SVM generally achieves the best predictions for the regression tasks. Both RF and XGBoost can achieve reliable predictions for the classification tasks, and some of the graph-based models, such as Attentive FP and GCN, can yield outstanding performance for a fraction of larger or multi-task datasets. In terms of computational cost, XGBoost and RF are the two most efficient algorithms and only need a few seconds to train a model even for a large dataset. The model interpretations by the SHAP method can effectively explore the established domain knowledge for the descriptor-based models. Finally, we explored use of these models for virtual screening (VS) towards HIV and demonstrated that different ML algorithms offer diverse VS profiles. All in all, we believe that the off-the-shelf descriptor-based models still can be directly employed to accurately predict various chemical endpoints with excellent computability and interpretability.

The rise of sophisticated black-box machine learning models in Artificial Intelligence systems has prompted the need for explanation methods that reveal how these models work in an understandable way to users and decision makers. Unsurprisingly, the state-of-the-art exhibits currently a plethora of explainers providing many different types of explanations. With the aim of providing a compass for researchers and practitioners, this paper proposes a categorization of explanation methods from the perspective of the type of explanation they return, also considering the different input data formats. The paper accounts for the most representative explainers to date, also discussing similarities and discrepancies of returned explanations through their visual appearance. A companion website to the paper is provided as a continuous update to new explainers as they appear. Moreover, a subset of the most robust and widely adopted explainers, are benchmarked with respect to a repertoire of quantitative metrics.

The discovery of governing equations from scientific data has the potential to transform data-rich fields that lack well-characterized quantitative descriptions. Advances in sparse regression are currently enabling the tractable identification of both the structure and parameters of a nonlinear dynamical system from data. The resulting models have the fewest terms necessary to describe the dynamics, balancing model complexity with descriptive ability, and thus promoting interpretability and generalizability. This provides an algorithmic approach to Occam’s razor for model discovery. However, this approach fundamentally relies on an effective coordinate system in which the dynamics have a simple representation. In this work, we design a custom deep autoencoder network to discover a coordinate transformation into a reduced space where the dynamics may be sparsely represented. Thus, we simultaneously learn the governing equations and the associated coordinate system.We demonstrate this approach on several example high-dimensional systems with low-dimensional behavior. The resulting modeling framework combines the strengths of deep neural networks for flexible representation and sparse identification of nonlinear dynamics (SINDy) for parsimonious models. This method places the discovery of coordinates and models on an equal footing.

Bayesian Networks (BNs) have become increasingly popular over the last few decades as a tool for reasoning under uncertainty in fields as diverse as medicine, biology, epidemiology, economics and the social sciences. This is especially true in real-world areas where we seek to answer complex questions based on hypothetical evidence to determine actions for intervention. However, determining the graphical structure of a BN remains a major challenge, especially when modelling a problem under causal assumptions. Solutions to this problem include the automated discovery of BN graphs from data, constructing them based on expert knowledge, or a combination of the two. This paper provides a comprehensive review of combinatoric algorithms proposed for learning BN structure from data, describing 74 algorithms including prototypical, well-established and state-of-the-art approaches. The basic approach of each algorithm is described in consistent terms, and the similarities and differences between them highlighted. Methods of evaluating algorithms and their comparative performance are discussed including the consistency of claims made in the literature. Approaches for dealing with data noise in real-world datasets and incorporating expert knowledge into the learning process are also covered.