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  1. Free, publicly-accessible full text available June 1, 2024
  2. Biomaterials and biomedical implants have revolutionized the way medicine is practiced. Technologies, such as 3D printing and electrospinning, are currently employed to create novel biomaterials. Most of the synthesis techniques are ad-hoc, time taking, and expensive. These shortcomings can be overcome greatly with the employment of computational techniques. In this paper we consider the problem of bone tissue engineering as an example and show the potentials of machine learning approaches in biomaterial construction, in which different models was built to predict the elastic modulus of the scaffold at given an arbitrary material composition. Likewise, the methodology was extended to cell-material interaction and prediction at an arbitrary process parameter.

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  3. The large model size, high computational operations, and vulnerability against membership inference attack (MIA) have impeded deep learning or deep neural networks (DNNs) popularity, especially on mobile devices. To address the challenge, we envision that the weight pruning technique will help DNNs against MIA while reducing model storage and computational operation. In this work, we propose a pruning algorithm, and we show that the proposed algorithm can find a subnetwork that can prevent privacy leakage from MIA and achieves competitive accuracy with the original DNNs. We also verify our theoretical insights with experiments. Our experimental results illustrate that the attack accuracy using model compression is up to 13.6% and 10% lower than that of the baseline and Min-Max game, accordingly.

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  6. Abstract—Materials Genomics initiative has the goal of rapidly synthesizing materials with a given set of desired properties using data science techniques. An important step in this direction is the ability to predict the outcomes of complex chemical reactions. Some graph-based feature learning algorithms have been proposed recently. However, the comprehensive relationship between atoms or structures is not learned properly and not explainable, and multiple graphs cannot be handled. In this paper, chemical reaction processes are formulated as translation processes. Both atoms and edges are mapped to vectors represent- ing the structural information. We employ the graph convolution layers to learn meaningful information of atom graphs, and further employ its variations, message passing networks (MPNN) and edge attention graph convolution network (EAGCN) to learn edge representations. Particularly, multi-view EAGCN groups and maps edges to a set of representations for the properties of the chemical bond between atoms from multiple views. Each bond is viewed from its atom type, bond type, distance and neighbor environment. The final node and edge representations are mapped to a sequence defined by the SMILES of the molecule and then fed to a decoder model with attention. To make full usage of multi-view information, we propose multi-view attention model to handle self correlation inside each atom or edge, and mutual correlation between edges and atoms, both of which are important in chemical reaction processes. We have evaluated our method on the standard benchmark datasets (that have been used by all the prior works), and the results show that edge embedding with multi-view attention achieves superior accuracy compared to existing techniques. 
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