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While high-entropy alloys (HEAs) present exponentially large compositional space for alloy design, they also create enormous computational challenges to trace the compositional space, especially for the inherently expensive density functional theory calculations (DFT). Recent works have integrated machine learning into DFT to overcome these challenges. However, often these models require an intensive search of appropriate physics-based descriptors. In this paper, we employ a 3D convolutional neural network over just one descriptor, i.e., the charge density derived from DFT, to simplify and bypass the hunt for the descriptors. We show that the elastic constants of face-centered cubic multi-elemental alloys in the Ni–Cu–Au–Pd–Pt system can be predicted from charge density. In addition, using our recent PREDICT approach, we show that the model can be trained only on the charge densities of simpler binary and ternary alloys to effectively predict elastic constants in complex multi-elemental alloys, thereby further enabling easier property-tracing in the large compositional space of HEAs. 

Abstract To understand genome evolution in a group of microbes, we need to know the timing of events such as duplications, deletions and horizontal transfers. A common approach is to perform a gene-tree / species-tree reconciliation. While a number of software packages perform this type of analysis, none are geared toward a complete reconstruction for all families in an entire clade. Here we describe an update to the xenoGI software package which allows users to perform such an analysis using the newly developed DTLOR (duplication-transfer-loss-origin-rearrangement) reconciliation model starting from genome sequences as input.