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.
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, in this work, 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.
Abstract
The objective of this experiment was to evaluate craft brewing side streams of trub, hops and yeast mix (THYM) as a potential feedstuff and replacement for monensin in growing beef cattle ...rations. British-cross steers (n = 45, initial BW = 732 ± 58kg) were stratified by BW and randomly assigned to 1 of 15 pens (3 head/pen). Treatment diets were randomly assigned to pen and consisted of a corn silage based total mixed ration (TMR) with no supplementation (CON; 70.99% TDN, 12.25% CP), supplementation with monensin (MON; 22g/907kg ration, dry matter basis) or supplementation with the brewery side streams (THYM; 70.95% TDN, 12.49% CP, 2.65% THYM, dry matter basis). Steers were adjusted to a TMR for 14 d prior to a 63 d collection period. Body weight and serum urea nitrogen (SUN) were measured on d 0 and every 21 d thereafter. Rumen fluid was collected via esophageal/rumen tube at d 42 and 63 for short chain fatty acid analysis (SCFA). Data were analyzed using the MIXED procedure of SAS 9.4 (Cary, NC) with treatment as the main effect and using repeated measures. Average daily gain and dry matter intake did not differ among treatments (P = 0.96, respectively), but a tendency was noted for THYM to have greater average gain:feed than the CON treatment. SUN concentrations were least on d 0 (P < 0.01) but did not differ among treatments at any time (P =0.11). On d 42, THYM had a greater (P = 0.05) A:P than MON. Concentrations of propionic and valeric acid were greater (P < 0.05) for CON than THYM on d 63, while SCFA concentrations tended to be greater (P = 0.08) for CON than THYM. THYM also tended to have a greater A:P on d 63 than CON. Interpretation of the data indicates that inclusion of THYM in growing cattle rations has no negative impact on animal performance.
The objective of this experiment was to evaluate craft brewing side streams of trub, hops and yeast mix (THYM) as a potential feedstuff and replacement for monensin in growing beef cattle rations. ...British-cross steers (n = 45, initial BW = 732 ± 58kg) were stratified by BW and randomly assigned to 1 of 15 pens (3 head/pen). Treatment diets were randomly assigned to pen and consisted of a corn silage based total mixed ration (TMR) with no supplementation (CON; 70.99% TDN, 12.25% CP), supplementation with monensin (MON; 22g/907kg ration, dry matter basis) or supplementation with the brewery side streams (THYM; 70.95% TDN, 12.49% CP, 2.65% THYM, dry matter basis). Steers were adjusted to a TMR for 14 d prior to a 63 d collection period. Body weight and serum urea nitrogen (SUN) were measured on d 0 and every 21 d thereafter. Rumen fluid was collected via esophageal/rumen tube at d 42 and 63 for short chain fatty acid analysis (SCFA). Data were analyzed using the MIXED procedure of SAS 9.4 (Cary, NC) with treatment as the main effect and using repeated measures. Average daily gain and dry matter intake did not differ among treatments (P = 0.40 and P = 0.96, respectively), but a tendency was noted for THYM to have greater average gain:feed than the CON treatment. SUN concentrations were least on d 0 (P < 0.01) but did not differ among treatments at any time (P =0.11). On d 42, THYM had a greater (P = 0.05) A:P than MON. Concentrations of propionic and valeric acid were greater (P < 0.05) for CON than THYM on d 63, while SCFA concentrations tended to be greater (P = 0.08) for CON than THYM. THYM also tended to have a greater A:P on d 63 than CON. Interpretation of the data indicates that inclusion of THYM in growing cattle rations has no negative impact on animal performance.
The objective of this experiment was to evaluate craft brewing side streams of trub, hops and yeast mix (THYM) as a potential feedstuff and replacement for monensin in growing beef cattle rations. ...British-cross steers (n = 45, initial BW = 732 ± 58kg) were stratified by BW and randomly assigned to 1 of 15 pens (3 head/ pen). Treatment diets were randomly assigned to pen and consisted of a corn silage based total mixed ration (TMR) with no supplementation (CON; 70.99% TDN, 12.25% CP), supplementation with monensin (MON; 22g/907kg ration, dry matter basis) or supplementation with the brewery side streams (THYM; 70.95% TDN, 12.49% CP, 2.65% THYM, dry matter basis). Steers were adjusted to a TMR for 14 d prior to a 63 d collection period. Body weight and serum urea nitrogen (SUN) were measured on d 0 and every 21 d thereafter. Rumen fluid was collected via esophageal/rumen tube at d 42 and 63 for short chain fatty acid analysis (SCFA). Data were analyzed using the MIXED procedure of SAS 9.4 (Cary, NC) with treatment as the main effect and using repeated measures. Average daily gain and dry matter intake did not differ among treatments (P = 0.96, respectively), but a tendency was noted for THYM to have greater average gain:feed than the CON treatment. SUN concentrations were least on d 0 (P < 0.01) but did not differ among treatments at any time (P =0.11). On d 42, THYM had a greater (P = 0.05) A:P than MON. Concentrations of propionic and valeric acid were greater (P < 0.05) for CON than THYM on d 63, while SCFA concentrations tended to be greater (P = 0.08) for CON than THYM. THYM also tended to have a greater A:P on d 63 than CON. Interpretation of the data indicates that inclusion of THYM in growing cattle rations has no negative impact on animal performance.
Measuring quality and intelligibility of a speech signal is usually a critical step in development of speech processing systems. To enable this, a variety of metrics to measure quality and ...intelligibility under different assumptions have been developed. Through this paper, we introduce tools and a set of models to estimate such known metrics using deep neural networks. These models are made available in the well-established TorchAudio library, the core audio and speech processing library within the PyTorch deep learning framework. We refer to it as TorchAudio-Squim, TorchAudio-Speech QUality and Intelligibility Measures. More specifically, in the current version of TorchAudio-squim, we establish and release models for estimating PESQ, STOI and SI-SDR among objective metrics and MOS among subjective metrics. We develop a novel approach for objective metric estimation and use a recently developed approach for subjective metric estimation. These models operate in a "referenceless" manner, that is they do not require the corresponding clean speech as reference for speech assessment. Given the unavailability of clean speech and the effortful process of subjective evaluation in real-world situations, such easy-to-use tools would greatly benefit speech processing research and development.
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.
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.
PDF
