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Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery
We developed Distilled Graph Attention Policy Network (DGAPN), a reinforcement learning model to generate novel graph-structured chemical representations that optimize user-defined objectives by efficiently navigating a physically constrained domain. The framework is examined on the task of generating molecules that are designed to bind, noncovalently, to functional sites of SARS-CoV-2 proteins. We present a spatial Graph Attention (sGAT) mechanism that leverages self-attention over both node and edge attributes as well as encoding the spatial structure --- this capability is of considerable interest in synthetic biology and drug discovery. An attentional policy network is introduced to learn the decision rules for a dynamic, fragment-based chemical environment, and state-of-the-art policy gradient techniques are employed to train the network with stability. Exploration is driven by the stochasticity of the action space design and the innovation reward bonuses learned and proposed by random network distillation. In experiments, our framework achieved outstanding results compared to state-of-the-art algorithms, while reducing the complexity of paths to chemical synthesis.
Collegiate Competitions Spark Curiosity and Careers in Water Power
Hydropower is the oldest renewable energy source, powering U.S. lives and livelihoods for more than a century, and marine energy may be the youngest. But old or young, both forms of water power will play a significant, vital role in helping the United States transition to a carbon-pollution -free energy sector by 2035. And to do that, these growing technologies need a workforce to match.
SPATIAL GRAPH ATTENTION AND CURIOSITY-DRIVEN POLICY FOR ANTIVIRAL DRUG DISCOVERY
We developed Distilled Graph Attention Policy Network (DGAPN), a reinforcement learning model to generate novel graph-structured chemical representations that optimize user-defined objectives by efficiently navigating a physically constrained domain. The framework is examined on the task of generating molecules that are designed to bind, noncovalently, to functional sites of SARS-CoV-2 proteins. We present a spatial Graph Attention (sGAT) mechanism that leverages self-attention over both node and edge attributes as well as encoding the spatial structure - this capability is of considerable interest in synthetic biology and drug discovery. An attentional policy network is introduced to learn the decision rules for a dynamic, fragment-based chemical environment, and state-of-the-art policy gradient techniques are employed to train the network with stability. Exploration is driven by the stochasticity of the action space design and the innovation reward bonuses learned and proposed by random network distillation. In experiments, our framework achieved outstanding results compared to state-of-the-art algorithms, while reducing the complexity of paths to chemical synthesis.
Collegiate Competitions Spark Curiosity and Careers in Water Power
Hydropower is the oldest renewable energy source, and marine energy may be the youngest. Regardless of whether they are old or young, both forms of water power will play a significant role in helping the United States reach a 100% carbon-free energy sector by 2035. To meet the challenge, we need a strong water power workforce.
The Innate Curiosity in the Multi-Agent Transformer
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Investigating the Relationship between Need for Cognition and Skill in Ethical Hackers
As technology gets more complex and increasingly connected, there is an increasing concern with cyber security. There is also a growing demand for cyber security professionals. Unfortunately there currently are not enough skilled professionals to meet that demand. In order to prepare the next generation of cyber security professionals to meet this demand, we need to understand what characteristics make skilled cyber security professionals. For this work, we focus on professionals who take an offensive approach to cyber security, so called ethical hackers. These hackers utilize many of the same skills that the adversaries that we defend against would use, with the goal of identifying vulnerabilities and address them before they are exploited by adversaries. A commonly held belief among ethical hackers is that hackers must possess exceptional curiosity and problem solving skills in order to be successful. Curiosity is has been studied extensively in psychology, but there is no consensus on what it is and how to measure it. Further, many existing inventories for assessing curiosity are targeted at measuring curiosity in children. Although there isn’t an accepted standard to assess curiosity in adults, a related construct, called Need for Cognition (may capture what is meant when people speak of curiosity. The Need for Cognition scale also captures the tendency toward preferring complex problems (which correlates with good problem solving skills), which may provide insight into what make skilled hackers. In addition to the Need for Cognition, we used a structured interview to assess hacker skill. Hackers rated their own skill on a scale from one to ten on a predefined list of hacker skills. They were then asked to rate a peer who they felt was most skilled in each of the skills. They were asked to rate two peers for each skill, one that they worked with directly and one person that was the most skilled in the field (these could be known by reputation only). The hypothesis is that hackers have a higher than average (i.e., compared to non-hackers) Need for cognition and that Need for Cognition will be positively correlated with self-reported and peer reported skill. We interviewed 20 cyber security researchers who specialize in offensive approaches. Based on the responses to the hacker skill inventory, we generated a self-reported skill score for each participant. We also developed a peer-rating for each participant based on the number of times each individual that was interviewed was named as the most skilled in a particular area. The results indicate that the sample of ethical hackers has a high Need for Cognition and that Need for cognition was related to both self-reported skill and peer-reported skill. The results are discussed in the context of training and recruitment of cyber security professionals.
Relay Support for the Mars Science Laboratory Mission
The Mars Science Laboratory (MSL) mission landed the Curiosity Rover on the surface of Mars on August 6, 2012, beginning a one-Martian-year primary science mission. An international network of Mars relay orbiters, including NASA's 2001 Mars Odyssey Orbiter (ODY) and Mars Reconnaissance Orbiter (MRO), and ESA's Mars Express Orbiter (MEX), were positioned to provide critical event coverage of MSL's Entry, Descent, and Landing (EDL). The EDL communication plan took advantage of unique and complementary capabilities of each orbiter to provide robust information capture during this critical event while also providing low-latency information during the landing. Once on the surface, ODY and MRO have provided effectively all of Curiosity's data return from the Martian surface. The link from Curiosity to MRO incorporates a number of new features enabled by the Electra and Electra-Lite software-defined radios on MRO and Curiosity, respectively. Specifically, the Curiosity-MRO link has for the first time on Mars relay links utilized frequency-agile operations, data rates up to 2.048 Mb/s, suppressed carrier modulation, and a new Adaptive Data Rate algorithm in which the return link data rate is optimally varied throughout the relay pass based on the actual observed link channel characteristics. In addition to the baseline surface relay support by ODY and MRO, the MEX relay service has been verified in several successful surface relay passes, and MEX now stands ready to provide backup relay support should NASA's orbiters become unavailable for some period of time.
The Ricor K508 cryocooler operational experience on Mars
The Mars Science Laboratory (Curiosity) landed successfully on Mars on August 5, 2012, eight months after launch. The chosen landing site of Gale Crater, located at 4.5 degrees south latitude, 137.4 degrees east longitude, has provided a much more benign environment than was originally planned for during the critical design and integration phases of the MSL Project when all possible landing sites were still being considered. The expected near-surface atmospheric temperatures at the Gale Crater landing site during Curiosity's primary mission (1 Martian year or 687 Earth days) are from −90°C to 0°C. However, enclosed within Curiosity's thermal control fluid loops the Chemistry and Mineralogy (CheMin) instrument is maintained at approximately +20°C. The CheMin instrument uses X-ray diffraction spectroscopy to make precise measurements of mineral constituents of Mars rocks and soil. The instrument incorporated the commercially available Ricor K508 Stirling cycle cryocooler to cool the CCD detector. After several months of brushing itself off, stretching and testing out its subsystems, Curiosity began the exploration of the Mars surface in October 2012. The CheMin instrument on the Mars Science Laboratory (MSL) received its first soil sample from Curiosity on October 24, and successfully analyzed its first soil sample. After a brief review of the rigorous Ricor K508 cooler qualification tests and life tests based on the original MSL environmental requirements this paper presents final pre-launch instrument integration and testing results, and details the operational data of the CheMin cryocooler, providing a snapshot of the resulting CheMin instrument analytical data.
How Systems Engineering and Risk Management Defend Against Murphy's Law and Human Error
Systems Engineering and Risk Management processes can work synergistically to defend against the causes of many mission ending failures. Defending against mission ending failures is facilitated by fostering a team that has a healthy respect for Murphy's Law and a team with a of curiosity for how things work, how they can fail, and what they need to know. This curiosity is channeled into making the unknowns known or what is uncertain more certain. Efforts to assure mission success require the expenditure of energy in the following areas: 1. Understanding what defines Mission Success as guided by the customer's needs, objectives and constraints. 2. Understanding how the system is supposed to work and how the system is to be produced, fueled by the curiosity of how the system should work and how it should be produced. 3. Understanding how the system can fail and how the system might not be produced on time and within cost, fueled by the curiosity of how the system might fail and how production might be difficult. 4. Understanding what we need to know and what we need learn for proper completion of the above three items, fueled by the curiosity of what we might not know in order to make the best decisions.
New Perspectives of Ancient Mars: Mineral Diversity and Crystal Chemistry at Gale Crater, Mars from the CheMin X-Ray Diffractometer
The Mars Science Laboratory Curiosity rover arrived at Mars in August 2012 with a primary goal of characterizing the habitability of ancient and modern environments. Curiosity landed in Gale crater to study a sequence of ~3.5 Ga old sedimentary rocks that, based on orbital visible/near-infrared reflectance spectra, contain secondary minerals that suggest deposition and/or alteration in liquid water. The sedimentary sequence that comprises the lower slopes of Mount Sharp within Gale crater may preserve a dramatic shift on early Mars from a relatively warm and wet climate to a cold and dry climate based on a transition from smectite-bearing strata to sulfate-bearing strata. The rover is equipped with cameras and geochemical and mineralogical instruments to examine the sedimentology and identify compositional changes within the stratigraphy. These observations provide information about variations in depositional and diagenetic environments over time. The Chemistry and Mineralogy (CheMin) instrument is one of two internal laboratories on Curiosity and includes a transmission X-ray diffractometer (XRD) and X-ray fluorescence (XRF) spectrometer with a Co-K source. CheMin measures loose sediment samples scooped from the surface and drilled rock powders. The XRD provides quantitative mineralogy of scooped and drilled samples to a detection limit of ~1 wt.%. Curiosity has traversed >20 km since landing and has primarily been exploring the site of a predominantly ancient lake environment fed by groundwater and streams emanating from the crater rim. Results from CheMin demonstrate an incredible diversity in the mineralogy of fluvio-lacustrine rocks that signify variations in source rock composition, sediment transport mechanisms, and depositional and diagenetic fluid chemistry. Abundant trioctahedral smectite and magnetite at the base of the section may have formed from low-salinity pore waters with a circumneutral pH within lake sediments. A transition to dioctahedral smectite, hematite, and Ca-sulfate going up section suggests a change to more saline and oxidative aqueous conditions within the lake waters themselves and/or within diagenetic fluids. The primary minerals detected in fluvio-lacustrine samples by CheMin also suggest diversity in the igneous source regions for the sediments, where abundant pyroxene and plagioclase in most samples suggest a basaltic protolith, but sanidine and pyroxene in one sample may have been sourced from a potassic trachyte, and tridymite and sanidine in another sample may have been transported from a rhyolitic source. Crystal chemistry of major phases in each sample have been calculated from refined unit-cell parameters, providing further constraints on aqueous alteration processes and igneous protoliths for the sediments. Perhaps one of the biggest mysteries revealed by the CheMin instrument is the high abundance of X-ray amorphous materials (15 to 73 wt.%) in all samples measured to date. X-ray amorphous materials were detected by CheMin based on the observation of broad humps in XRD patterns. How these materials formed, their composition, and why they persist near the martian surface remain a topic of debate. The sedimentology and composition of the rocks analyzed by Curiosity demonstrate that habitable environments persisted intermittently on the surface or in the subsurface of Gale crater for perhaps more than a billion years.
Mineralogy of the Greenheugh Pediment and Underlying Murray Formation from the Mars Science Laboratory CheMin Instrument
The Mars Science Laboratory Curiosity rover has been investigating a sequence of ancient fluvio-lacustrine and eolian units in Gale crater. For much of the mission, Curiosity has studied the fluvio-lacustrine deposits of the Murray formation. Curiosity has also studied the ancient eolian Stimson formation in a few locations, which unconformably overlies the Murray fm. The Stimson formation was previously studied at the Naukluft and Emerson Plateaus and recently studied at the Greenheugh pediment capping unit. The Curiosity science team also investigated the Murray formation directly underlying the pediment. Curiosity drilled the “Edinburgh” target within the pediment capping unit and the “Hutton” target in the Murray formation near the contact with the pediment and delivered these materials to the CheMin X-ray diffractometer to characterize bulk mineralogy. Edinburgh contains abundant plagioclase, pyroxene, magnetite, olivine, and X-ray amorphous materials, with 10 wt.% smectite and minor sanidine. The mineralogy of the Stimson at Greenheugh is distinct from the mineralogy of the Stimson at Naukluft and Emerson because previous Stimson targets did not contain olivine or clay minerals. This suggests sediments in the pediment may have a different source and/or different aqueous alteration history than those from Naukluft and Emerson. Hutton contains abundant plagioclase, pyroxene, magnetite, and X-ray amorphous materials, 6 wt.% smectite, and minor cristobalite, opal-CT, sanidine, hematite, fluorapatite, and anhydrite. Other Murray targets in the surrounding Glen Torridon region that are farther from the pediment contact contain ~30 wt.% smectite and lack cristobalite and opal-CT. Cristobalite and/or opal-CT are present in a few other targets elsewhere along the traverse, including the top of the nearby Vera Rubin ridge and the top of the Pahrump Hills outcrop. Stimson overlies the Pahrump Hills, and, based on projections of the pediment slope, the Stimson may have overlain Vera Rubin ridge. The proximity of the low-smectite and cristobalite- and/or opal-CT-bearing outcrops to the contact between the Murray and Stimson suggests the contact provided a conduit for diagenetic fluids that altered clay minerals and formed crystalline and paracrystalline silica.
New Mastcam Multispectral Rock Classes in Sulfate-Bearing Strata, Gale Crater, Mars
Orbital data of Gale Crater, Mars has identified a transition in the stratigraphy of Mt. Sharp indicating an environmental change from a wetter one that accommodated clay mineral formation to a drier environment that led to the precipitation of sulfates. Mt. Sharp is not the only location on Mars for which this transition has been observed which suggests a global environmental change around the Noachian-Hesperian transition. Also visible from orbit is a dark-toned marker band that lies within the sulfate-bearing strata hypothesized to be a volcanic ash deposit. The Mars Science Laboratory (MSL) Curiosity rover is currently exploring this region of Mt. Sharp. In-situ analyses by the rover show changes in morphology and chemistry between the sulfate-bearing layers below and above the marker band and the marker band itself. The MSL instrument payload includes the Mast Camera (Mastcam), which collects multispectral images to provide context for other instruments and broad mineralogic interpretations. In addition to mafic Fe-bearing minerals, Mastcam is sensitive to oxides and some hydrated minerals, important indicators of alteration. In our previous work, we compiled a database of Mastcam spectra through Curiosity’s exploration of Vera Rubin ridge (sols 0-2302), from which 9 spectral classes of rocks were identified (Fig. 1D). Each class has diagnostic spectral features that reflect a common mineralogic interpretation. More recently, as Curiosity traversed through the clay-rich region, Glen Torridon (GT), there was some variation in the rock spectral classes potentially due to nontronite and other phyllosilicates, but not enough to warrant new spectral classes (Fig. 1B). We hypothesize that new classes will appear in accordance with sulfate-bearing strata and the marker band, specifically appearing as a ‘downturn’ in the last two wavelength filters that is inherent, but not unique, to polyhydrated Mg-sulfates. Here, we expand upon our analysis of Mastcam multispectral observations through Curiosity’s second encounter with the marker band (up to sol 3672), comparing the spectral diversity within the sulfate-bearing unit and the marker band to the spectral classes encountered previously in the traverse. These analyses will provide a basis for comparison and aid in selecting targets for in-situ investigations as Curiosity continues its ascent of Mt. Sharp.
Amapari Marker Band Metal‐Enrichments: Potential Mechanisms and Implications for Surface and Subsurface Water and Weathering in Gale Crater
NASA's Curiosity rover is exploring a 5 km tall sedimentary mound that is hypothesized to record the transition from a warm and wet (phyllosilicate-rich) to a cold and drier (sulfate-rich) Mars. Evidence of magnesium sulfate-bearing rock has shown that Curiosity has crossed through this phyllosilicate-sulfate transition. Recently, Curiosity arrived at the Amapari Marker Band, a darker, indurated unit that can be traced laterally for tens of kilometers in orbiter images. Here, Curiosity found evidence for a very broad lake, and bedforms interpreted as wave-ripple laminated sedimentary rock that likely was deposited in shallow water in the explored location, before becoming a deeper lake. These rocks are enriched in Fe, Mn, and Zn which has major implications for groundwater paleohydrology in Gale crater. Three formation hypotheses are considered: concretion formation during early diagenetic alteration of shallow lake sediments, laterization or leaching of the sediments, and addition of Fe, Mn, and Zn by a mildly acidic and reducing groundwater interacting with a redox and/or pH front in a stratified lake. The preferred interpretation of the metal enrichments within the Amapari Marker band sedimentary rocks is that they formed in a shallow water environment at a redox and/or pH front within the ripple unit, which drove precipitation and concentration of metals. If the enrichments are due to groundwater alteration, these processes could link subsurface and surface environments. Water and the presence of high amounts of redox sensitive elements and other metals are favorable indicators for habitability.
Mineralogy of Mudstone at Gale Crater, Mars: Evidence for Dynamic Lacustrine Environments
The Mars Science Laboratory Curiosity rover landed in Gale crater in August 2012 to assess the habitability of sedimentary deposits that show orbital evidence for diverse ancient aqueous environments. Gale crater contains a 5 km high mound of layered sedimentary rocks in its center, informally named Mount Sharp. The lowermost rocks of Mount Sharp contain minerals that are consistent with a dramatic climate change during Mars' early history. During the rover's traverse across the Gale crater plains to the base of Mount Sharp, Curiosity discovered sedimentary rocks consistent with a fluviolacustrine sequence. Curiosity studied ancient lacustrine deposits at Yellowknife Bay on the plains of Gale crater and continues to study ancient lacustrine deposits in the Murray formation, the lowermost unit of Mount Sharp. These investigations include drilling into the mudstone and delivering the sieved less than 150 micrometers fraction to the CheMin XRD/XRF instrument inside the rover. Rietveld refinement of XRD patterns measured by CheMin generates mineral abundances with a detection limit of 1-2 wt.% and refined unit-cell parameters of minerals present in abundances greater than approximately 5 wt.%. FULLPAT analyses of CheMin XRD patterns provide the abundance of X-ray amorphous materials and constrain the identity of these phases (e.g., opal-A vs. opal-CT). At the time of writing, CheMin has analyzed 14 samples, seven of which were drilled from lacustrine deposits. The mineralogy from CheMin, combined with in-situ geochemical measurements and sedimentological observations, suggest an evolution in the lake waters through time, including changes in pH and salinity and transitions between oxic and anoxic conditions. In addition to a geochemically dynamic lake environment, the igneous minerals discovered in the lake sediments indicate changes in source region through time, with input from mafic and silicic igneous sources. The Murray formation is predominantly comprised of lacustrine mudstone and is 150-200 m thick, suggesting long history of lake environments in Gale crater. Curiosity has traversed through the lowermost approximately 30 m of the Murray formation, and each additional sample provides clues about the climate on early Mars.
Using Mineralogy of the Bagnold Dune Field in Gale Crater to Interpret Eolian Sediment Sorting on the Martian Surface
The Mars Science Laboratory Curiosity rover landed in Gale crater in August 2012 to characterize modern and ancient surface environments. Curiosity executed a two-phase campaign to study the morphology, activity, physical properties, and chemical and mineralogical composition of the Bagnold Dune Field, an active eolian dune field on the lower slopes of Aeolis Mons (Mount Sharp). Detectable aspects of dune sand mineralogy have been examined from orbit with the visible/short-wave infrared spectrometer CRISMand the thermal-infrared spectrometers THEMIS and TES. CRISM data demonstrate variations in plagioclase, pyroxene, and olivine abundances across the dune field. Curiosity analyzed sediments from two locations in the dune field to evaluate the causes of the mineralogical differences observed from orbit. The Gobabeb sample was collected from Namib Dune, a barchanoidal dune on the upwind margin of the dune field, and the Ogunquit Beach sample was collected from the Mount Desert Island sand patch located downwind from Namib. These samples were sieved to <150 μm and delivered to the CheMin X-ray diffraction instrument for quantitative mineralogical analysis. CRISM-derived mineralogy of the Namib Dune and Mount Desert Island and CheMin-derived mineralogy of the Gobabeb and Ogunquit Beach samples can be used in a value-added manner to interpret grain segregation at the bedform to dune-field scale and evaluate contributions from local sediment sources. Models of CRISM data demonstrate that Mount Desert Island is more enriched in olivine and less enriched in plagioclase than Namib dune, suggesting that fine-grained mafic sediments are preferentially mobilized downwind. Curiosity data indicate olivine also forms a coarse lag on the lee sides of barchanoidal dunes. Minor abundances of hematite, quartz, and anhydrite and small differences in the crystal chemistry of plagioclase and pyroxene derived from CheMin data suggest that sediments from the underlying lacustrine rocks also contribute to the Bagnold sands.
The Mineralogical Record of Ancient Fluvio-Lacustrine Environments in Gale Crater as Measured by the MSL CheMin Instrument
The Mars Science Laboratory Curiosity rover landed in Gale crater in August 2012 to investigate early Hesperian-aged sedimentary rocks on the lower slopes of Aeolis Mons (i.e., Mount Sharp) that show variations in phyllosilicates, hematite, and sulfates from orbital reflectance spectroscopy, suggesting changes in ancient aqueous environments. During the Eighth International Conference on Mars in July 2014, Curiosity was still traversing the Bradbury group on the plains of Gale crater (Aeolis Palus) and had only analyzed four samples in its internal laboratories. Soon after Mars 8, Curiosity began its investigation of Mount Sharp and has since driven through ~350 m of vertical stratigraphy, the majority of which is part of the Murray formation. The Murray fm is comprised primarily of laminated mudstone with occasional sandstone and heterolithic facies and represents a long-lived fluvio-lacustrine environment. Curiosity has analyzed 13 drilled rock samples from the Murray formation and 4 from the ancient eolian Stimson fm with the Chemistry and Mineralogy (CheMin) instrument. Here, we discuss the mineralogy of all fluvio-lacustrine samples analyzed to date and what these results tell us about sources of the sediments, aqueous environments, and habitability of ancient Gale crater.