Molecular-level understanding and characterization of solvation environments are often needed across chemistry, biology, and engineering. Toward practical modeling of local solvation effects of any solute in any solvent, we report a static and all-quantum mechanics-based cluster-continuum approach for calculating single-ion solvation free energies. This approach uses a global optimization procedure to identify low-energy molecular clusters with different numbers of explicit solvent molecules and then employs the smooth overlap for atomic positions learning kernel to quantify the similarity between different low-energy solute environments. From these data, we use sketch maps, a nonlinear dimensionality reduction algorithm, to obtain a two-dimensional visual representation of the similarity between solute environments in differently sized microsolvated clusters. After testing this approach on different ions having charges 2+, 1+, 1−, and 2−, we find that the solvation environment around each ion can be seen to usually become more similar in hand with its calculated single-ion solvation free energy. Without needing either dynamics simulations or an a priori knowledge of local solvation structure of the ions, this approach can be used to calculate solvation free energies within 5% of experimental measurements for most cases, and it should be transferable for the study of other systems where dynamics simulations are not easily carried out.

<div><div><div><p>Toward practical modeling of local solvation effects of any solute in any solvent, we report a static and all-quantum mechanics based cluster-continuum approach for calculating single ion solvation free energies. This approach uses a global optimization procedure to identify low energy molecular clusters with different numbers of explicit solvent molecules and then employs the Smooth Overlap for Atomic Positions (SOAP) kernel to quantify the similarity between different low energy solute environments. From these data, we use sketch-map, a non-linear dimensionality reduction algorithm, to obtain a two-dimensional visual representation of the similarity between solute environments in differently sized microsolvated clusters. Without needing either dynamics simulations or an a priori knowledge of local solvation structure of the ions, this approach can be used to calculate solvation free energies with errors within five percent of experimental measurements for most cases.</p></div></div></div>

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Can conversational videos captured from multiple egocentric viewpoints reveal the map of a scene in a cost-efficient way? We seek to answer this question by proposing a new problem: efficiently building the map of a previously unseen 3D environment by exploiting shared information in the egocentric audio-visual observations of participants in a natural conversation. Our hypothesis is that as multiple people ("egos") move in a scene and talk among themselves, they receive rich audio-visual cues that can help uncover the unseen areas of the scene. Given the high cost of continuously processing egocentric visual streams, we further explore how to actively coordinate the sampling of visual information, so as to minimize redundancy and reduce power use. To that end, we present an audio-visual deep reinforcement learning approach that works with our shared scene mapper to selectively turn on the camera to efficiently chart out the space. We evaluate the approach using a state-of-the-art audio-visual simulator for 3D scenes as well as real-world video. Our model outperforms previous state-of-the-art mapping methods, and achieves an excellent cost-accuracy tradeoff. Project: http://vision.cs. utexas.edu/projects/chat2map.

<div><div><div><p>Toward practical modeling of local solvation effects of any solute in any solvent, we report a static and all-quantum mechanics based cluster-continuum approach for calculating single ion solvation free energies. This approach uses a global optimization procedure to identify low energy molecular clusters with different numbers of explicit solvent molecules and then employs the Smooth Overlap for Atomic Positions (SOAP) kernel to quantify the similarity between different low energy solute environments. From these data, we use sketch-map, a non-linear dimensionality reduction algorithm, to obtain a two-dimensional visual representation of the similarity between solute environments in differently sized microsolvated clusters. Without needing either dynamics simulations or an a priori knowledge of local solvation structure of the ions, this approach can be used to calculate solvation free energies with errors within five percent of experimental measurements for most cases.</p></div></div></div>

We present the Pair Attribute Learning (PAL) algorithm for the selection of relevant inputs and network topology. Correlations on training instance pairs are used to drive network construction of a single-hidden layer MLP. Results on nine learning problems demonstrate 70% less complexity, on average, without a significant loss of accuracy.

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