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DOE OSTI2026

ZENN: A thermodynamics-inspired computational framework for heterogeneous data–driven modeling

Traditional entropy-based methods—such as cross-entropy loss in classification problems—have long been essential tools for representing the information uncertainty and physical disorder in data and for developing artificial intelligence algorithms. However, the rapid growth of data across various domains has introduced new challenges, particularly the integration of heterogeneous datasets with intrinsic disparities. To address this, we introduce a zentropy-enhanced neural network (ZENN), extending zentropy theory into the data science domain via intrinsic entropy, enabling more effective learning from heterogeneous data sources. ZENN simultaneously learns both energy and intrinsic entropy components, capturing the underlying structure of multisource data. To support this, we redesign the neural network architecture to better reflect the intrinsic properties and variability inherent in diverse datasets. We demonstrate the effectiveness of ZENN on classification tasks and energy landscape reconstructions, showing its superior generalization capabilities and robustness-particularly in predicting high-order derivatives. In image and text classification tasks, ZENN demonstrates superior generalization by introducing a learnable temperature variable that models latent multisource heterogeneity, allowing it to surpass state-of-the-art models on CIFAR-10/100, BBC News, and AG News. As a practical application in materials science, we employ ZENN to reconstruct the Helmholtz energy landscape of Fe3Pt using data generated from density functional theory and capture key material behaviors, including negative thermal expansion and the critical point in the temperature–pressure space. Overall, this work presents a zentropy-grounded framework for data-driven machine learning, positioning ZENN as a versatile and robust approach for scientific problems involving complex, heterogeneous datasets.

36 MATERIALS SCIENCE↗

NASA NTRS1999

TRMM and its Connection to the Global Water Cycle

The importance of quantitative knowledge of tropical rainfall, its associated latent heating and variability is summarized in the context of the global hydrologic cycle. Much of the tropics is covered by oceans. What land exists, is covered largely by rainforests that are only thinly populated. The only way to adequately measure the global tropical rainfall for climate and general circulation models is from space. The Tropical Rainfall Measuring Mission (TRMM) orbit is inclined 35 degrees leading to good sampling in the tropics and a rapid precession to study the diurnal cycle of precipitation. The precipitation instrument complement consists of the first rain radar to be flown in space (PR), a multi-channel passive microwave sensor (TMI) and a five-channel VIS/IR (VIRS) sensor. The precipitation radar operates at a frequency of 13.6 GHz. The swath width is 220 km, with a horizontal resolution of 4 km and the vertical resolution of 250 m. The minimum detectable signal from the precipitation radar has been measured at - 17 dBZ. The TMI instrument is designed similar to the SSM/I with two important changes. The 22.235 GHz water vapor absorption channel of the SSM/I was moved to 21.3 GHz in order to avoid saturation in the tropics and 10.7 GHz V&H polarized channels were added to expand the dynamic range of rainfall estimates. The resolution of the TMI varies from 4.6 km at 85 GHz to 36 km at 10.7 GHz. The visible and infrared sensor (VIRS) measures radiation at 0.63, 1.6, 3.75, 10.8 and 12.0 microns. The spatial resolution of all five VIRS channels is 2 km at nadir. In addition to the three primary rainfall instruments, TRMM will also carry a Lightning Imaging Sensor (LIS) and a Clouds and the Earth's Radiant Energy System (CERES) instrument. This presentation will focus primarily on the advances in our understanding of tropical rain systems needed to interpret the TRMM data. Global averages, as well as case studies from TRMM radar (PR), the TRMM Microwave Imager (TMI) and Visible and Infrared Sensor (VIRS) will be presented. Comparisons and contrasts among the different sensors will be drawn. Results will also be compared to previous rainfall climatologies generated from the SSM/I instrument. In particular this paper will focus on the synergy between the TRMM radar and passive microwave radiometer and what we have learned from its synergy.

Kummerow, Christian↗

NASA NTRS1999

TRMM and Its Connection to the Global Water Cycle

The importance of quantitative knowledge of tropical rainfall, its associated latent heating and variability is summarized in the context of the global hydrologic cycle. Much of the tropics is covered by oceans. What land exists, is covered largely by rainforests that are only thinly populated. The only way to adequately measure the global tropical rainfall for climate and general circulation models is from space. The TRMM orbit is inclined 35 degrees leading to good sampling in the tropics and a rapid precession to study the diurnal cycle of precipitation. The precipitation instrument complement consists of the first rain radar to be flown in space (PR), a multi-channel passive microwave sensor (TMI) and a five-channel VIS/IR (VIRS) sensor. The precipitation radar operates at a frequency of 13.6 GHz. The swath width is 220 km, with a horizontal resolution of 4 km and the vertical resolution of 250 m. The minimum detectable signal from the precipitation radar has been measured at 17 dBZ. The TMI instrument is designed similar to the SSM/I with two important changes. The 22.235 GHz water vapor absorption channel of the SSM/I was moved to 21.3 GHz in order to avoid saturation in the tropics and 10.7 GHz V&H polarized channels were added to expand the dynamic range of rainfall estimates. The resolution of the TMI varies from 4.6 km at 85 GHz to 36 km at 10.7 GHz. The visible and infrared sensor (VIRS) measures radiation at 0.63, 1.6, 3.75, 10.8 and 12.0 microns. The spatial resolution of all five VIRS channels is 2 km at nadir. In addition to the three primary rainfall instruments, TRMM will also carry a Lightning Imaging Sensor (LIS) and a Clouds and the Earth's Radiant Energy System (CERES) instrument. This presentation will focus primarily on the advances in our understanding of tropical rain systems needed to interpret the TRMM data. Global averages, as well as case studies from TRMM radar (PR), the TRMM Microwave Imager (TMI) and Visible and Infrared Sensor (VIRS) will be presented. Comparisons and contrasts among the different sensors will be drawn. Results will also be compared to previous rainfall climatologies generated from the SSM/I instrument. In particular this paper will focus on the synergy between the TRMM radar and passive microwave radiometer and what we have learned from is synergy.

Kummerow, Chiristian↗

NASA NTRS1999

The Tropical Rainfall Measuring Mission: An Overview

Kummerow. Christian↗

NASA NTRS1999

TRMM and Its Connection to the Global Water Cycle

The importance of quantitative knowledge of tropical rainfall, its associated latent heating and variability is summarized in the context of the global hydrologic cycle. Much of the tropics is covered by oceans. What land exists, is covered largely by rainforests that are only thinly populated. The only way to adequately measure the global tropical rainfall for climate and general circulation models is from space. The TRMM orbit is inclined 35' leading to good sampling in the tropics and a rapid precession to study the diurnal cycle of precipitation. The precipitation instrument complement consists of the first rain radar to be flown in space (PR), a multi-channel passive microwave sensor (TMI) and a five-channel VIS/IR (VIRS) sensor. The precipitation radar operates at a frequency of 13.6 GHz. The swath width is 220 km, with a horizontal resolution of 4 km and the vertical resolution of 250 in. The minimum detectable signal from the precipitation radar has been measured at 17 dBZ. The TMI instrument is designed similar to the SSM/I with two important changes. The 22.235 GHz water vapor absorption channel of the SSM/I was moved to 21.3 GHz in order to avoid saturation in the tropics and 10.7 GHz V&H polarized channels were added to expand the dynamic range of rainfall estimates. The resolution of the TMI varies from 4.6 km at 85 GHz to 36 km at 10.7 GHz. The visible and infrared sensor (VIRS) measures radiation at 0.63, 1.6, 3.75, 10.8 and 12.0 microns. The spatial resolution of all five VIRS channels is 2 km at nadir. In addition to the three primary rainfall instruments, TRMM will also carry a Lightning Imaging Sensor (LIS) and a Clouds and the Earth's Radiant Energy System (CERES) instrument.

Kummerow, Christian↗

NASA NTRS2012

Validation of Atmosphere/Ionosphere Signals Associated with Major Earthquakes by Multi-Instrument Space-Borne and Ground Observations

The latest catastrophic earthquake in Japan (March 2011) has renewed interest in the important question of the existence of pre-earthquake anomalous signals related to strong earthquakes. Recent studies have shown that there were precursory atmospheric/ionospheric signals observed in space associated with major earthquakes. The critical question, still widely debated in the scientific community, is whether such ionospheric/atmospheric signals systematically precede large earthquakes. To address this problem we have started to investigate anomalous ionospheric / atmospheric signals occurring prior to large earthquakes. We are studying the Earth's atmospheric electromagnetic environment by developing a multisensor model for monitoring the signals related to active tectonic faulting and earthquake processes. The integrated satellite and terrestrial framework (ISTF) is our method for validation and is based on a joint analysis of several physical and environmental parameters (thermal infrared radiation, electron concentration in the ionosphere, lineament analysis, radon/ion activities, air temperature and seismicity) that were found to be associated with earthquakes. A physical link between these parameters and earthquake processes has been provided by the recent version of Lithosphere-Atmosphere-Ionosphere Coupling (LAIC) model. Our experimental measurements have supported the new theoretical estimates of LAIC hypothesis for an increase in the surface latent heat flux, integrated variability of outgoing long wave radiation (OLR) and anomalous variations of the total electron content (TEC) registered over the epicenters. Some of the major earthquakes are accompanied by an intensification of gas migration to the surface, thermodynamic and hydrodynamic processes of transformation of latent heat into thermal energy and with vertical transport of charged aerosols in the lower atmosphere. These processes lead to the generation of external electric currents in specific regions of the atmosphere and the modifications, by dc electric fields, in the ionosphere-atmosphere electric circuit. We retrospectively analyzed temporal and spatial variations of four different physical parameters (gas/radon counting rate, lineaments change, long-wave radiation transitions and ionospheric electron density/plasma variations) characterizing the state of the lithosphere/atmosphere coupling several days before the onset of the earthquakes. Validation processes consist in two phases: A. Case studies for seven recent major earthquakes: Japan (M9.0, 2011), China (M7.9, 2008), Italy (M6.3, 2009), Samoa (M7, 2009), Haiti (M7.0, 2010) and, Chile (M8.8, 2010) and B. A continuous retrospective analysis was preformed over two different regions with high seismicity- Taiwan and Japan for 2003-2009. Satellite, ground surface, and troposphere data were obtained from Terra/ASTER, Aqua/AIRS, POES and ionospheric variations from DEMETER and COSMIC-I data. Radon and GPS/TEC were obtaining from monitoring sites in Taiwan, Japan and Italy and from global ionosphere maps (GIM) respectively. Our analysis of ground and satellite data during the occurrence of 7 global earthquakes has shown the presence of anomalies in the atmosphere. Our results for Tohoku M9.0 earthquake show that on March 7th, 2011 (4 days before the main shock and 1 day before the M7.2 foreshock of March 8, 2011) a rapid increase of emitted infrared radiation was observed by the satellite data and an anomaly was developed near the epicenter. The GPS/TEC data indicate an increase and variation in electron density reaching a maximum value on March 8. From March 3 to 11 a large increase in electron concentration was recorded at all four Japanese ground-based ionosondes, which returned to normal after the main earthquake. Similar approach for analyzing atmospheric and ionospheric parameters has been applied for China (M7.9, 2008), Italy (M6.3, 2009), Samoa (M7, 2009), Haiti (M7.0, 2010) and Chile (M8.8, 2010) eahquakes. Results have revealed the presence of related variations of these parameters implying their connection with the earthquake process. The second phase (B) of this validation included 102 major earthquakes (M>5.9) in Taiwan and Japan. We have found anomalous behavior before all of these events with no false negatives. False alarm ratio for false positives is less then 10% and has been calculated for the same month of the earthquake occurrence for the entire period of analysis (2003-2009). The commonalities for detecting atmospheric/ionospheric anomalies are: i.) Regularly appearance over regions of maximum stress (i.e., along plate boundaries); ii.) Anomaly existence over land and sea; and iii) association with M>5.9 earthquakes not deeper than 100km. Due to their long duration over the same region these anomalies are not consistent with a meteorological origin. Our initial results from the ISTF validation of multi-instrument space-borne and ground observations show a systematic appearance of atmospheric anomalies near the epicentral area, one to seven (average) days prior to the largest earthquakes, and suggest that it could be explained by a coupling process between the observed physical parameters and the pre-earthquake preparation processes.

Ouzounov, Dimitar↗

NASA NTRS2013

Teleconnections, Midlatitude Cyclones and Aegean Sea Turbulent Heat Flux Variability on Daily Through Decadal Time Scales

We analyze daily wintertime cyclone variability in the central and eastern Mediterranean during 1958-2001, and identify four distinct cyclone states, corresponding to the presence or absence of cyclones in each basin. Each cyclone state is associated with wind flows that induce characteristic patterns of cooling via turbulent (sensible and latent) heat fluxes in the eastern Mediterranean basin and Aegean Sea. The relative frequency of occurrence of each state determines the heat loss from the Aegean Sea during that winter, with largest heat losses occurring when there is a storm in the eastern but not central Mediterranean (eNOTc), and the smallest occurring when there is a storm in the central but not eastern Mediterranean (cNOTe). Time series of daily cyclone states for each winter allow us to infer Aegean Sea cooling for winters prior to 1985, the earliest year for which we have daily heat flux observations. We show that cyclone states conducive to Aegean Sea convection occurred in 1991/1992 and 1992/1993, the winters during which deep water formation was observed in the Aegean Sea, and also during the mid-1970s and the winters of 1963/1964 and 1968/1969. We find that the eNOTc cyclone state is anticorrelated with the North Atlantic Oscillation (NAO) prior to 1977/1978. After 1977/1978, the cNOTe state is anticorrelated with both the NAO and the North Caspian Pattern (NCP), showing that the area of influence of large scale atmospheric teleconnections on regional cyclone activity shifted from the eastern to the central Mediterranean during the late 1970s. A trend toward more frequent occurrence of the positive phase of the NAO produced less frequent cNOTe states since the late 1970s, increasing the number of days with strong cooling of the Aegean Sea surface waters.

cyclones↗

NASA NTRS1990

Remote sensing of surface turbulence heat flux

The determination of latent heat-flux variability using spaceborne sensors is discussed. Particular attention is given to the microwave sensors which have all weather capability. The retrieval of surface layer humidity, of wind speed and interfacial humidity, and of sensible heat flux are discussed. Both the indirect retrieval and direct retrieval of latent heat flux are considered.

Liu, W. T.↗

DOE OSTI2024

CHMMPP: A c++ library for constrained Hidden Markov Models

SAND2024-13027O The CHMMPP: A c++ Library for Constrained Hidden Markov Models (HMM) software supports the analysis of multivariate time series data to detect patterns using HMM. Many applications involve the detection and characterization of hidden or latent states in a complex system using observable states and variables. This software supports inference of latent states integrating both an HMM and application-specific constraints that reflect known relationships in hidden states. The CHMMPP software supports application-specific and generic methods for constrained inference. This includes a framework for customized Viterbi methods, constrained inference of hidden states with A* and integer programming methods, and various constraint-informed methods for learning HMM model parameters. CHMMPP focuses on supporting generic methods that enable the agile expression of complex sets of constraints that naturally arise in many real-world applications.

Hart, William↗

NASA NTRS1991

Surface radiation budget imagery

Linear regressions which summarize the relationships between the turbulent fluxes of heat and latent heat of vaporization leaving the surface and surface albedos are given. This observation is based on a semi-empirical analysis of the data collected from sets of Landsat/TM (Thematic Mapper) imagery as the top of the atmosphere images have been converted into maps of surface radiation budget. A preliminary analysis shows that in spite of the land surface's temporal and spatial variability, the transfer of latent and sensible heat into the atmosphere would appear to be governed by the land surface albedo.

Kim, Hongsuk H.↗

DOE OSTI2025

Influence of Lake Ice Biases in Reanalysis Data on Downscaled Climate Simulations over the Great Lakes Region

This data package contains observation-based and model-simulated datasets (all provided in NetCDF format) for evaluating how wintertime lake-ice representation affects regional weather and climate over the Laurentian Great Lakes (freshwater lake ecosystem) during the high–ice-cover winter of 2009. The observational component includes: (1) Stage IV gridded precipitation at 4 km, hourly resolution for January–February 2009 over the Great Lakes region (radar–gauge multisensor precipitation analyses); (2) Great Lakes Surface Environmental Analysis (GLSEA) satellite-derived lake-ice coverage at 1.3 km, daily resolution for the 2009 winter months, providing ice coverage over Lakes Superior, Michigan, Huron, Erie, and Ontario; and (3) in situ measurements at the Standard Rock site on Lake Superior from the Great Lakes Evaporation Network (GLEN) at hourly resolution, including near-surface atmospheric variables and sensible and latent heat fluxes (air–lake exchange) at a fixed point location. The modeling component provides corresponding fields from two simulations, both archived at 4 km, hourly resolution: a standalone Weather Research Forecasting model (WRF) run driven by the European Centre for Medium-Range Weather Forecasts (ECMWF) Reanalysis 5 (ERA5), and a two-way coupled model using WRF and the Finite Volume Community Ocean Model (WRF-FVCOM, a 3-D hydrodynamic lake model). These outputs include variables relevant to air–lake interaction and lake-effect processes (e.g., near-surface temperature, humidity, wind, precipitation, and surface turbulent fluxes), enabling direct comparison with the observational datasets. Users can analyze and visualize these NetCDF files with common tools such as Python (e.g., xarray, netCDF4, numpy, pandas), NCO/CDO, Panoply, or ncview; NetCDF variables can also be converted to other formats (e.g., CSV, GeoTIFF) using these utilities.

EARTH SCIENCE > ATMOSPHERE > ATMOSPHERIC TEMPERATU↗

DOE OSTI2025

Key Environmental and Ecological Variables of Wetland CH 4 and CO 2 Fluxes Change With Warming

Wetlands are important ecosystems for the global carbon cycle, impacting regional and global methane (CH 4 ) and carbon dioxide (CO 2 ) budgets. This study examines how environmental and ecological variables impact wetland CH 4 flux and net ecosystem exchange of CO 2 (NEE) across 17 sites globally. We also quantified the importance of variables for each wetland type and site at monthly scale under normal and warm temperatures using dominance analysis. We identified soil and air temperature (TS, TA, respectively) as key variables influencing wetland CH4, and latent heat (LE) and shortwave radiation (SW) for NEE under normal and warm conditions. However, the importance of some variables shifted with warming. For predicting the variability of wetland CH4 flux under warming, gross primary productivity (GPP) and LE, replacing wind direction (WD), were dominant variables for tropical swamps, while NEE was important for high-latitude fens and bogs under warm temperatures. For wetland NEE, the role of TA and TS decreased across all wetland types with warming, while vapor pressure deficit (VPD) became more important for mid and high-latitude wetlands. Our results reveal the complex responses of wetland carbon flux to environmental and ecological variables with warming and provide new insights into improving wetland models by incorporating additional variables and accounting for the changing roles of variables in carbon flux under warming.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2002

Using TRMM Data To Understand Interannual Variations In the Tropical Water Balance

A significant element of the science rationale for TRMM centered on assembling rainfall data needed to validate climate models-- climatological estimates of precipitation, its spatial and temporal variability, and vertical modes of latent heat release. Since the launch of TRMM, a great interest in the science community has emerged for quantifying interannual variability (IAV) of precipitation and its relationship to sea-surface temperature (SST) changes. The fact that TRMM has sampled one strong warm/ cold ENSO couplet, together with the prospect for a mission lifetime approaching ten years, has bolstered this interest in these longer time scales. Variability on a regional basis as well as for the tropics as a whole is of concern. Our analysis of TRMM results so far has shown surprising lack of concordance between various algorithms in quantifying IAV of precipitation. The first objective of this talk is to quantify the sensitivity of tropical precipitation to changes in SSTs. We analyze performance of the 3A11, 3A25, and 3B31 algorithms and investigate their relationship to scattering-- based algorithms constructed from SSM/I and TRMM 85 kHz data. The physical basis for the differences (and similarities) in depicting tropical oceanic and land rainfall will be discussed. We argue that scattering-based estimates of variability constitute a useful upper bound for precipitation variations. These results lead to the second question addressed in this talk-- How do TRMM precipitation / SST sensitivities compare to estimates of oceanic evaporation and what are the implications of these uncertainties in determining interannual changes in large-scale moisture transport? We summarize results of an analysis performed using COADS data supplemented by SSM/I estimates of near-surface variables to assess evaporation sensitivity to SST. The response of near 5 W sq m/K is compared to various TRMM precipitation sensitivities. Implied moisture convergence over the tropics and its sensitivity to errors of these algorithms is discussed.

Robertson, Franklin R.↗

NASA NTRS1999

Vertical Profiles of Latent Heat Release and Their Retrieval for TOGA COARE Convective Systems Using a Cloud Resolving Model, SSM/I, and Ship-borne Radar Data

Latent heating profiles associated with three (TOGA COARE) Tropical Ocean and Global Atmosphere Coupled Ocean Atmosphere Response Experiment active convective episodes (December 10-17 1992; December 19-27 1992; and February 9-13 1993) are examined using the Goddard Cumulus Ensemble (GCE) Model and retrieved by using the Goddard Convective and Stratiform Heating (CSH) algorithm . The following sources of rainfall information are input into the CSH algorithm: Special Sensor Microwave Imager (SSM/1), Radar and the GCE model. Diagnostically determined latent heating profiles calculated using 6 hourly soundings are used for validation. The GCE model simulated rainfall and latent heating profiles are in excellent agreement with those estimated by soundings. In addition, the typical convective and stratiform heating structures (or shapes) are well captured by the GCE model. Radar measured rainfall is smaller than that both estimated by the GCE model and SSM/I in all three different COARE IFA periods. SSM/I derived rainfall is more than the GCE model simulated for the December 19-27 and February 9-13 periods, but is in excellent agreement with the GCE model for the December 10-17 period. The GCE model estimated stratiform amount is about 50% for December 19-27, 42% for December 11-17 and 56% for the February 9-13 case. These results are consistent with large-scale analyses. The accurate estimates of stratiform amount is needed for good latent heating retrieval. A higher (lower) percentage of stratiform rain can imply a maximum heating rate at a higher (lower) altitude. The GCE model always simulates more stratiform rain (10 to 20%) than the radar for all three convective episodes. SSM/I derived stratiform amount is about 37% for December 19-27, 48% for December 11-17 and 41% for the February 9-13 case. Temporal variability of CSH algorithm retrieved latent heating profiles using either GCE model simulated or radar estimated rainfall and stratiform amount is in good agreement with that diagnostically determined for all three periods. However, less rainfall and a smaller stratiform percentage estimated by radar resulted in a weaker (underestimated) latent heating profile and a lower maximum latent heating level compared to those determined diagnostically. Rainfall information from SSM/I can not retrieve individual convective events due to poor temporal sampling. Nevertheless, this study suggests that a good 4r, rainfall retrieval from SSM/I for a convective event always leads to a good latent heating retrieval. Sensitivity testing has been performed and the results indicate that the SSM/I derived time averaged stratiform amount may be underestimated for December 19-27. Time averaged heating profiles derived from SSM/I, however, are not in bad agreement with those derived by soundings for the December 10-17 convective period. The heating retrievals may be more accurate for longer time scales provided there is no bias in the sampling.

Tao, Wei-Kuo↗

NASA NTRS2007

Using Latent Sleepiness to Evaluate an Important Effect of Promethazine

Astronauts often use promethazine (PMZ) to counteract space motion sickness; however PMZ may cause drowsiness, which might impair cognitive function. In a NASA ground study, subjects received PMZ and their cognitive performance was then monitored over time. Subjects also reported sleepiness using the Karolinska Sleepiness Score (KSS), which ranges from 1 - 9. A problem arises when using KSS to establish an association between true sleepiness and performance because KSS scores tend to overly concentrate on the values 3 (fairly awake) and 7 (moderately tired). Therefore, we defined a latent sleepiness measure as a continuous random variable describing a subject s actual, but unobserved true state of sleepiness through time. The latent sleepiness and observed KSS are associated through a conditional probability model, which when coupled with demographic factors, predicts performance.

Feiveson, Alan H.↗

NASA NTRS2001

Evaporation/SST Sensitivity Over the Tropical Oceans During ENSO Events as Estimated from the da Silva, Young, Levitus Surface Marine Data Set

The da Silva, Young and Levitus Surface Marine Atlas, based on observations from the Comprehensive Ocean Atmosphere Data Set (COADS) Release 1, has been used to investigate the relationship between evaporation and sea-surface temperature (SST) over the global oceans. For the period 1950 to 1987 SST, surface latent heat flux, and other related variables have been filtered to minimize data uncertainties and to focus upon interannual variations associated with warm (El Nino) and cold (La Nina) ENSO events. Compositing procedures have enabled identification of systematic variations in latent heat fluxes accompanying these events and the relationship to spatial anomalies in ocean surface wind speed and humidity. The evaporation response associated with ENSO sea surface temperature (SST) variability is systematic in nature and composed of offsetting contributions from the surface wind and humidity variations. During warm events exceeding 1.0 S.D. delta SST, increases in the surface humidity deficit, delta(qs-qa), between the surface and 2m height dominate regions of positive SST anomalies and lead to increases in evaporation of almost 2 Wm (exp -2) at deltaSST = 0.23 K. Despite the increases in specific humidity, relative humidity decreases slightly in regions of elevated SSTs. For the most part, variations in wind speed are consistent with previous investigations. Weakening of the equatorial easterlies (and generation of westerlies) between 160 degrees E and 140 degrees W dominates during the early phases of warm events. Elevated wind speeds in adjacent subtropical regions and in the eastern equatorial Pacific subsequently develop too. The net contribution of these winds, which reflect adjustments in Hadley and Walker circulation components is toward reduced evaporation. Results for cold periods are approximately similar, but opposite in sign to warm events, though evidence of different temporal evolution is noted.

Robertson, F. R.↗

DOE OSTI2024

CoarsenConf: Equivariant Coarsening with Aggregated Attention for Molecular Conformer Generation

Molecular conformer generation (MCG) is an important task in cheminformatics and drug discovery. The ability to efficiently generate low-energy 3D structures can avoid expensive quantum mechanical simulations, leading to accelerated virtual screenings and enhanced structural exploration. Several generative models have been developed for MCG, but many struggle to consistently produce high-quality conformers for meaningful downstream applications. To address these issues, we introduce CoarsenConf, which coarse-grains molecular graphs based on torsional angles and integrates them into an SE(3)-equivariant hierarchical variational autoencoder. Through equivariant coarse-graining, we aggregate the fine-grained atomic coordinates of subgraphs connected via rotatable bonds, creating a variable-length coarse-grained latent representation. Our model uses a novel aggregated attention mechanism to restore fine-grained coordinates from the coarse-grained latent representation, enabling efficient generation of accurate conformers. Furthermore, we evaluate the chemical and biochemical quality of our generated conformers on multiple downstream applications, including property prediction and large-scale oracle-based protein docking. Overall, CoarsenConf generates more accurate conformer ensembles compared to prior generative models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

The effect of latent heat release on synoptic-to-planetary wave interactions and its implication for satellite observations: Theoretical modeling

The project objectives are to develop process models to investigate the interaction of planetary and synoptic-scale waves including the effects of latent heat release (precipitation), nonlinear dynamics, physical and boundary-layer processes, and large-scale topography; to determine the importance of latent heat release for temporal variability and time-mean behavior of planetary and synoptic-scale waves; to compare the model results with available observations of planetary and synoptic wave variability; and to assess the implications of the results for monitoring precipitation in oceanic-storm tracks by satellite observing systems. Researchers have utilized two different models for this project: a two-level quasi-geostrophic model to study intraseasonal variability, anomalous circulations and the seasonal cycle, and a 10-level, multi-wave primitive equation model to validate the two-level Q-G model and examine effects of convection, surface processes, and spherical geometry. It explicitly resolves several planetary and synoptic waves and includes specific humidity (as a predicted variable), moist convection, and large-scale precipitation. In the past year researchers have concentrated on experiments with the multi-level primitive equation model. The dynamical part of that model is similar to the spectral model used by the National Meteorological Center for medium-range forecasts. The model includes parameterizations of large-scale condensation and moist convection. To test the validity of results regarding the influence of convective precipitation, researchers can use either one of two different convective schemes in the model, a Kuo convective scheme or a modified Arakawa-Schubert scheme which includes downdrafts. By choosing one or the other scheme, they can evaluate the impact of the convective parameterization on the circulation. In the past year researchers performed a variety of initial-value experiments with the primitive-equation model. Using initial conditions typical of climatological winter conditions, they examined the behavior of synoptic and planetary waves growing in moist and dry environments. Surface conditions were representative of a zonally averaged ocean. They found that moist convection associated with baroclinic wave development was confined to the subtropics.

Branscome, Lee E.↗