Self-Supervised Mapping and Localization by Predictive Learning
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Proteins interact to form complexes. Predicting the quaternary structure of protein complexes is useful for protein function analysis, protein engineering, and drug design. However, few user-friendly tools leveraging the latest deep learning technology for inter-chain contact prediction and the distance-based modelling to predict protein quaternary structures are available. To address this gap, we develop DeepComplex, a web server for predicting structures of dimeric protein complexes. It uses deep learning to predict inter-chain contacts in a homodimer or heterodimer. The predicted contacts are then used to construct a quaternary structure of the dimer by the distance-based modelling, which can be interactively viewed and analysed. The web server is freely accessible and requires no registration. It can be easily used by providing a job name and an email address along with the tertiary structure for one chain of a homodimer or two chains of a heterodimer. The output webpage provides the multiple sequence alignment, predicted inter-chain residue-residue contact map, and predicted quaternary structure of the dimer.
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The data were adjusted to remove orbit error and altimeter bias in a primary adjustment and four regional adjustments. The root mean square crossover discrepancy was about + or - 55 cm after the adjustment. The adjusted altimeter data, now considered to give geoid undulations, was used to predict values at 1 deg intersections from which an oceanic geoid map, with predicted accuracies, was prepared at a two meter contour interval. This geoid was compared to the Gemini 9 geoid over very long profiles to examine the long wavelength error in the altimeter geoid. At a wavelength of 13,010 km the root mean squares difference was 57 cm. The altimeter geoid was also compared to altimeter geoids fixed by precise orbits. A root mean square difference was found of about 1 m with a systematic difference that implied the equatorial radius of the earth was 6,378,137 meters. The adjusted altimeter data was also used to determine a total of 29,479 1 deg x 1 deg anomalies (and undulations).
In the present paper, a map of the moon's 3.33-cm thermal emission, constructed from observation data, is compared with a map calculated from a detailed model for regolith properties. In an 'observed minus predicted' difference map, two distinct anomalies, each approximately 2 K warmer than their surroundings, are detected. The anomalies are smaller in areal extent than the maria in which they are located (Tranquillitatis and Imbrium). A preliminary analysis, based on calculations of the effects of model parameters on observed brightness temperature, indicates that the two 'hotspots' can be explained by postulating that they are regions possessing a 30 to 40 percent higher than moon-average opacity and that their profile of physical temperature with depth is not necessarily anomalous. On a global scale, a pattern of 'maria warmer than highlands' is presented which exhibits a brightness temperature contrast of approximately 5 K.
Wildfires impose substantial impacts on communities and regions downwind of wildfire smoke. We present a TEMPO‑enabled workflow that generates value‑added Level‑3 smoke‑plume masks and fire‑front maps for large wildfires, such as 2024 Park Fire, using the self‑supervised deep learning system SIT‑FUSE, along with near‑surface NO₂ predictions produced by a foundation model (Microsoft Aurora). We conclude by outlining a roadmap for expanding these capabilities to additional Western U.S. wildfire events and for delivering actionable tools to stakeholders. This open-source, reproducible workflow provides a scalable framework for cross-agency wildfire monitoring to overcome traditional limitations in smoke-cloud discrimination and air-quality forecasting by incorporating TEMPO data and beyond.
Harsh environmental conditions and the short summers of northern, high-latitude biomes impose unique constraints on the plants that live in the arctic tundra and the boreal forest. To escape the harsh aboveground environment, plants in these habitats often allocate a large portion of their biomass belowground to facilitate nutrient acquisition. In turn, the proximity of living plant roots to vast stores of sequestered soil carbon in these biomes means that shifts in rooting depth distribution and the size of the root–soil interface could significantly contribute to ongoing climate change. Indeed, plant ‘priming’ of rhizosphere decomposition via root exudation, particularly from shallowly distributed roots, can lead to losses of carbon from tundra soils. While we have a hard-won understanding of the distribution of plant communities across the arctic tundra and the boreal forest from direct field observations scaled to the landscape level using climate-informed mapping techniques (i.e. the Circumpolar Arctic Vegetation Map (CAVM); Walker et al. , 2005), these vegetation maps are only the tip of the iceberg (Iversen et al. , 2015). Root form and function remain hidden beneath the land surface. In an article recently published in New Phytologist , Blume-Werry et al. (2023, 10.1111/nph.18998) asked whether rooting depth distribution, and ensuing carbon emissions, could be inferred from commonly used vegetation mapping classifications across the pan-Arctic. An important question to guide our understanding, mapping, and prediction of belowground characteristics and ecosystem feedbacks at the top of the world. Unfortunately, they found that the answer was ‘not quite’. While rooting depth distribution varied demonstrably, in turn causing substantial changes in modeled carbon emissions via rhizosphere ‘priming’, variation across rooting depth profiles did not correspond with vegetation mapping classes. If we are unable to predict belowground rooting depth distributions across large spatial scales by leveraging aboveground vegetation community distributions, how then should belowground researchers proceed?
Acute myeloid leukemia is a poor prognosis cancer commonly stratified by genetic aberrations, but these mutations are often heterogeneous and don’t always predict therapeutic response. Here we combine transcriptomic, proteomic, and phosphoproteomic datasets with ex vivo drug sensitivity data to help understand the underlying pathophysiology of AML beyond mutations. We measured the proteome and phosphoproteome of 210 patients and combined them with genomics and transcriptomic measurements to identify four proteogenomic subtypes that complemented existing genetic subtypes. We then built a predictor to classify samples into subtypes based on 147 molecular features and mapped them to a ‘landscape’. Each region of this landscape corresponded to specific drug response patterns. We then built a drug response prediction model to identify drugs that target distinct subtypes. We can ultimately use these models to predict drug treatment response and prioritize treatments. Finally, we extended our models and mapped a series of cell lines representing various stages of quizartinib resistance into our subtype landscape, predicting and experimentally validating a switch in sensitivity to venetoclax to panobinostat, two drugs with very different mechanisms than quizartinib. Our results show how multi-omics data together with drug sensitivity data can inform therapy stratification and drug combinations in AML.
The author has identified the following significant results. The effect of grid position was found insignificant for maps but highly significant for isolated mapping units. A modelable relationship between mapping error and cell size was observed for the map segment analyzed. Map data structure was also analyzed with an interboundary distance distribution approach. Map data structure and the impact of cell size on that structure were observed. The existence of a model allowing prediction of mapping error based on map structure was hypothesized and two generations of models were tested under simplifying assumptions.
As numerical forecasts capable of resolving individual convective clouds become more common, it is of interest to see if quantitative forecasts of lightning flash rate density are possible, based on fields computed by the numerical model. Previous observational research has shown robust relationships between observed lightning flash rates and inferred updraft and large precipitation ice fields in the mixed phase regions of storms, and that these relationships might allow simulated fields to serve as proxies for lightning flash rate density. It is shown in this paper that two simple proxy fields do indeed provide reasonable and cost-effective bases for creating time-evolving maps of predicted lightning flash rate density, judging from a series of diverse simulation case study events in North Alabama for which Lightning Mapping Array data provide ground truth. One method is based on the product of upward velocity and the mixing ratio of precipitating ice hydrometeors, modeled as graupel only, in the mixed phase region of storms at the -15\dgc\ level, while the second method is based on the vertically integrated amounts of ice hydrometeors in each model grid column. Each method can be calibrated by comparing domainwide statistics of the peak values of simulated flash rate proxy fields against domainwide peak total lightning flash rate density data from observations. Tests show that the first method is able to capture much of the temporal variability of the lightning threat, while the second method does a better job of depicting the areal coverage of the threat. A blended solution is designed to retain most of the temporal sensitivity of the first method, while adding the improved spatial coverage of the second. Weather Research and Forecast Model simulations of selected North Alabama cases show that this model can distinguish the general character and intensity of most convective events, and that the proposed methods show promise as a means of generating quantitatively realistic fields of lightning threat. However, because models tend to have more difficulty in correctly predicting the instantaneous placement of storms, forecasts of the detailed location of the lightning threat based on single simulations can be in error. Although these model shortcomings presently limit the precision of lightning threat forecasts from individual runs of current generation models, the techniques proposed herein should continue to be applicable as newer and more accurate physically-based model versions, physical parameterizations, initialization techniques and ensembles of cloud-allowing forecasts become available.
The photochemistry of cyclopentadiene is investigated using nonadiabatic dynamics simulations. Observables for ultrafast X-ray scattering experiments are predicted and mapped onto the structural dynamics.
The algorithmic definitions, performance characterizations, and application notes for a high-performance adaptive noiseless coding module are provided. Subsets of these algorithms are currently under development in custom very large scale integration (VLSI) at three NASA centers. The generality of coding algorithms recently reported is extended. The module incorporates a powerful adaptive noiseless coder for Standard Data Sources (i.e., sources whose symbols can be represented by uncorrelated non-negative integers, where smaller integers are more likely than the larger ones). Coders can be specified to provide performance close to the data entropy over any desired dynamic range (of entropy) above 0.75 bit/sample. This is accomplished by adaptively choosing the best of many efficient variable-length coding options to use on each short block of data (e.g., 16 samples) All code options used for entropies above 1.5 bits/sample are 'Huffman Equivalent', but they require no table lookups to implement. The coding can be performed directly on data that have been preprocessed to exhibit the characteristics of a standard source. Alternatively, a built-in predictive preprocessor can be used where applicable. This built-in preprocessor includes the familiar 1-D predictor followed by a function that maps the prediction error sequences into the desired standard form. Additionally, an external prediction can be substituted if desired. A broad range of issues dealing with the interface between the coding module and the data systems it might serve are further addressed. These issues include: multidimensional prediction, archival access, sensor noise, rate control, code rate improvements outside the module, and the optimality of certain internal code options.
Twenty-four observers looked through a pair of 20 diopter wedge prisms and pointed to an image of a target which was displaced vertically from eye level by 6 cm at a distance of 30 cm. Observers pointed 40 times, using only their right hand, and received error-corrective feedback upon termination of each pointing response (terminal visual feedback). At three testing distances, 20, 30, and 40 cm, ten pre-exposure and ten post-exposure pointing responses were recorded for each hand as observers reached to a mirror-viewed target located at eye level. The difference between pre- and post-exposure pointing response (adaptive shift) was compared for both Exposed and Unexposed hands across all three testing distances. The data were assessed according to the results predicted by two alternative models for processing spatial-information: one using angular displacement information and another using linear displacement information. The angular model of spatial mapping best predicted the observer's pointing response for the Exposed hand. Although the angular adaptive shift did not change significantly as a function of distance (F(2,44) = 1.12, n.s.), the linear adaptive shift increased significantly over the three testing distances 02 44) = 4.90 p less than 0.01).
Invasive exotic plant (IEP) species have been found within the park boundaries of Capitol Reef National Park (CARE) in Utah. Currently, remotely sensed datasets such as the Rangeland Analysis Platform (RAP) from the United States Department of Agriculture (USDA) have been used to investigate IEP species within the park, but validation of the national RAP program is necessary for informing decisions at a local scale. CARE seeks a remote monitoring solution that can precisely target managerial efforts within the park’s challenging terrain and hard-to-reach locations. To fulfill this objective, we harnessed Landsat 8 Operational Land Imager (OLI) imagery and leveraged Random Forest (RF) modeling to generate classification maps characterizing vegetation functional groups for 2013 and 2022 within the park. Subsequently, the Land Change Modeler (LCM) in Idrisi TerrSet facilitated the production of a predicted classification map for 2033. The team also devised an annual grass probability map to accentuate areas impacted by exotic grasses. A comparative assessment between the RF classification map and the RAP map for 2022 revealed an overall agreement of 47.41%, with disparities primarily arising from differences in bare soil and shrub areas. Significantly, the 2022 RF-generated classification map showcased an impressive overall accuracy of 92.17%. In short, the probability map, the land cover change detection spanning 2013 to 2022, and the forecasting of observed trends into the future aids in the evaluation of invasive plant impacts and facilitation of CARE’s preparedness for potential ecological disturbances. Notably, in comparison to the RAP, the RF classification method generates functional group maps that are more representative of the study area.
Abstract Artificial intelligence-based protein structure prediction methods such as AlphaFold have revolutionized structural biology. The accuracies of these predictions vary, however, and they do not take into account ligands, covalent modifications or other environmental factors. Here, we evaluate how well AlphaFold predictions can be expected to describe the structure of a protein by comparing predictions directly with experimental crystallographic maps. In many cases, AlphaFold predictions matched experimental maps remarkably closely. In other cases, even very high-confidence predictions differed from experimental maps on a global scale through distortion and domain orientation, and on a local scale in backbone and side-chain conformation. We suggest considering AlphaFold predictions as exceptionally useful hypotheses. We further suggest that it is important to consider the confidence in prediction when interpreting AlphaFold predictions and to carry out experimental structure determination to verify structural details, particularly those that involve interactions not included in the prediction.
Mapping and predicting the spatial distribution of invasive plant species is central to habitat management, however difficult to implement at landscape and regional scales. Remote sensing techniques can reduce the impact field campaigns have on these ecologically sensitive areas and can provide a regional and multi-temporal view of invasive species spread. Invasive perennial pepperweed (Lepidium latifolium) is now widespread in fragmented estuaries of the South San Francisco Bay, and is shown to degrade native vegetation in estuaries and adjacent habitats, thereby reducing forage and shelter for wildlife. The purpose of this study is to map the present distribution of pepperweed in estuarine areas of the South San Francisco Bay Salt Pond Restoration Project (Alviso, CA), and create a habitat suitability model to predict future spread. Pepperweed reflectance data were collected in-situ with a GER 1500 spectroradiometer along with 88 corresponding pepperweed presence and absence points used for building the statistical models. The spectral angle mapper (SAM) classification algorithm was used to distinguish the reflectance spectrum of pepperweed and map its distribution using an image from EO-1 Hyperion. To map pepperweed, we performed a supervised classification on an ASTER image with a resulting classification accuracy of 71.8%. We generated a weighted overlay analysis model within a geographic information system (GIS) framework to predict areas in the study site most susceptible to pepperweed colonization. Variables for the model included propensity for disturbance, status of pond restoration, proximity to water channels, and terrain curvature. A Generalized Additive Model (GAM) was also used to generate a probability map and investigate the statistical probability that each variable contributed to predict pepperweed spread. Results from the GAM revealed distance to channels, distance to ponds and curvature were statistically significant (p < 0.01) in determining the locations of suitable pepperweed habitats.
There are over 100,000 square kilometers of eolian sand dunes and sand sheets in the High Plains of the central United States. These land-forms may be unstable and may reactivate again as a result of land-use, climate change, or natural climatic variability. The main goal of this thesis was to develop a model that could be used to map an estimate of future dune activity. Multi-temporal calibrated Landsats 5 Thematic Mapper (TM) and 7 Enhanced Thematic Map per Plus (ETM+) NDVI imagery were used in conjunction with the CENTURY vegetation model to correlate vegetation cover to climatic variability. This allows the creation of a predicted vegetation map which, combined with current wind and soil data, was used to create a potential sand transport map for range land in the High Plains under drought conditions.