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Data science and machine learning have the potential to accelerate the discovery of effective catalysts; however, these approaches are currently held back by the issue of negative results. This Comment highlights the value of negative data by assessing the bottlenecks in data-driven catalysis research and presents a vision for a way forwards.

Existing research on the role of gonadotropin-releasing hormone (GnRH) in bivalve reproduction is inadequate, even though a few bivalve GnRH orthologs have been cloned. The objective of this paper was to elucidate the in vivo effect of GnRH administration in Yesso scallop reproduction. We performed in vivo administration of scallop GnRH (py-GnRH) synthetic peptide into the developing gonad, and analyzed its effect on gonad development for 6 weeks during the reproductive season. The resulting sex ratio in the GnRH administered (GnRH(+)) group might be male biased, whereas the control (GnRH(-)) group had an equal sex ratio throughout the experiment. The gonad index (GI) of males in the GnRH(+) group increased from week 2 to 24.8% at week 6. By contrast the GI of the GnRH(-) group peaked in week 4 at 16.6%. No significant difference was seen in female GI between the GnRH(+) and GnRH(-) groups at any sampling point. Oocyte diameter in the GnRH(+) group remained constant (about 42-45 μm) throughout the experiment, while in the GnRH(-) group it increased from 45 to 68 μm i.e. normal oocyte growth. The number of spermatogonia in the germinal acini of males in the GnRH(+) group increased from week 4 to 6. Hermaphrodites appeared in the GnRH(+) group in weeks 2 and 4. Their gonads contained many apoptotic cells including oocytes. In conclusion, this study suggests that py-GnRH administration could have a potential to accelerate spermatogenesis and cause an inhibitory effect on oocyte growth in scallops.

Molluscan defense mechanisms are regulated to innate immunity, which is largely dependent on cellular components such as hemocytes possessing phagocytic and bactericidal activities. Among immune responses, apoptosis is an indispensable process because it enables the adequate clearance of damaged, senescent and infected cells without inflammation. Available information related to the molecular mechanisms of apoptosis has been accumulated for many molluscan species during the last decade. Almost all molluscan species live in an environment that changes incessantly according to microorganisms, industrial pollutants, temperature, and salinity. Such environmental factors might directly or indirectly induce apoptosis in molluscan cells. One type of apoptotic agent, reactive oxygen intermediates (ROIs), which are produced by a stress signal or phagocytosis, triggers apoptotic cell death in molluscan hemocytes. Dysfunction of ROI-mediated hemocytic apoptosis putatively causes disease morbidity and/or mortality when molluscan organisms are infected by pathogens. Furthermore, integrins have attracted attention for their unique functions because integrins regulate the phagocytic ability of molluscan hemocytes and induce hemocytic apoptosis. That process might be the result of ROI-generation. In this review, we summarize the roles and molecular mechanisms of apoptosis related to immunological functions of molluscan hemocytes.

A transfomer oil immersion cooling server is designed and constructed for machine learning applications and first principle calculations that are carried out for materials-related research. CPU, motherboard, random access memory, hard disk drive, solid state drive, graphic card, and the power supply unit are submerged into the transformer oil in order to cool the entire system. Benchmark tests reveal that overall performance is improved while performance times for multicore calculations are dramatically improved. Furthermore, calculation times for machine learning with large data sets and density functional theory calculations are shortened during single core calculations. Thus, a transformer oil immersion cooling server is proposed to be an alternative cooling system used for improving the performance of first principle calculations and machine learning.

Cementitious materials have potential for infrastructure development in low-temperature marine environments, including in seawater at high latitudes and in deep-sea environments (water depths of >1000 m). Although the marine deterioration of cementitious materials has been widely investigated, the influence of seawater temperature has not been elucidated. In this study, to determine the effects of low-temperature seawater on the durability of cementitious materials, cement paste specimens were immersed in a seawater tank at room temperature and 2 °C for 433 days. The specimen immersed in low-temperature seawater exhibited significant deterioration with a partially collapsed surface, whereas the specimen immersed in room-temperature seawater maintained its original shape. Following low-temperature immersion, Ca dissolution was more pronounced and dissolved portlandite, decalcified calcium (alumino)silicate hydrate (C–(A-)S–H), magnesium (alumino)silicate hydrate (M–(A-)S–H), and thaumasite were observed on the collapsed surface. Such significant deterioration can be attributed to the increased solubility of portlandite under low-temperature conditions, which could promote Ca dissolution and subsequently lead to C–(A-)S–H decalcification and the formation of M–(A-)S–H and thaumasite. These insights are expected to contribute to the successful construction and maintenance of cementitious structures in low-temperature seawater.

We studied the inhibitory actions of docosahexaenoic acid (DHA) on the contractions induced by carbachol (CCh), angiotensin II (Ang II), and bradykinin (BK) in guinea pig (GP) gastric fundus smooth muscle (GFSM), particularly focusing on the possible inhibition of store-operated Ca 2+ channels (SOCCs). DHA significantly suppressed the contractions induced by CCh, Ang II, and BK; the inhibition of BK-induced contractions was the strongest. Although all contractions were greatly dependent on external Ca 2+ , more than 80% of BK-induced contractions remained even in the presence of verapamil, a voltage-dependent Ca 2+ channel inhibitor. BK-induced contractions in the presence of verapamil were not suppressed by LOE-908 (a receptor-operated Ca 2+ channel (ROCC) inhibitor) but were suppressed by SKF-96365 (an SOCC and ROCC inhibitor). BK-induced contractions in the presence of verapamil plus LOE-908 were strongly inhibited by DHA. Furthermore, DHA inhibited GFSM contractions induced by cyclopiazonic acid (CPA) in the presence of verapamil plus LOE-908 and inhibited the intracellular Ca 2+ increase due to Ca 2+ addition in CPA-treated 293T cells. These findings indicate that Ca 2+ influx through SOCCs plays a crucial role in BK-induced contraction in GP GFSM and that this inhibition by DHA is a new mechanism by which this fatty acid inhibits GFSM contractions.

The empirical aspect of descriptor design in catalyst informatics, particularly when confronted with limited data, necessitates adequate prior knowledge for delving into unknown territories, thus presenting a logical contradiction. This study introduces a technique for automatic feature engineering (AFE) that works on small catalyst datasets, without reliance on specific assumptions or pre-existing knowledge about the target catalysis when designing descriptors and building machine-learning models. This technique generates numerous features through mathematical operations on general physicochemical features of catalytic components and extracts relevant features for the desired catalysis, essentially screening numerous hypotheses on a machine. AFE yields reasonable regression results for three types of heterogeneous catalysis: oxidative coupling of methane (OCM), conversion of ethanol to butadiene, and three-way catalysis, where only the training set is swapped. Moreover, through the application of active learning that combines AFE and high-throughput experimentation for OCM, we successfully visualize the machine’s process of acquiring precise recognition of the catalyst design. Thus, AFE is a versatile technique for data-driven catalysis research and a key step towards fully automated catalyst discoveries. Descriptor design in catalyst informatics necessitates adequate prior knowledge for delving into unknown territories, particularly when confronted with limited data, thus presenting a logical contradiction. Here, the authors report a technique for automatic feature engineering that works on small catalyst datasets without reliance on pre-existing knowledge about the target catalysis.

In this study, geodetic and seismic phenomena occurring in the subduction zone were observed with two tiltmeters that were installed in seafloor boreholes drilled in the Kumano Basin in the Nankai Trough, southwest Japan. We used one electrolytic-type tiltmeter and one pendulum-type tiltmeter installed 6 and 19 m below the seafloor, respectively. The two tiltmeters have been continuously operated since 2019 and 2021, respectively. The records of the two tiltmeters showed microseisms, seismic signals of normal earthquakes, and variations that correlated well with the M2 tide (tidal response). The noise environment relative to existing seafloor observatories was assessed by comparing the power spectral densities of the tiltmeters and broadband seismometers in the seismic frequency band. The two tiltmeters and the seismometers showed similar spectral peaks in the microseism band, and at lower frequencies below 10–2 Hz, the pendulum tiltmeter had a noise level that was up to 20 dB lower than that of the broadband seismometers. The tidal responses of the tiltmeters were analyzed to reveal corresponding mechanisms because a large amplitude of the tidal response makes it difficult to detect geodetic phenomena. Considerable azimuthal dependence was observed in the NW–SE direction for both tiltmeters. The principal direction was approximately the same as the down-slope direction of the local bathymetry. This tendency was thus interpreted to be caused by the differences in the thickness of the sedimentary layer along the direction of the slope. Furthermore, the validity of the tilt measurements for the two tiltmeters was demonstrated by in-situ loading experiments, where the theoretical response of an elastic half-space medium was computed and compared with the experimental results. The results of the loading experiments can be explained using theoretical values with a set of realistic elastic moduli.

MytiLec; a novel lectin isolated from the Mediterranean mussel (Mytilus galloprovincialis); shows strong binding affinity to globotriose (Gb3: Galα1-4Galβ1-4Glc). MytiLec revealed β-trefoil folding as also found in the ricin B-subunit type (R-type) lectin family, although the amino acid sequences were quite different. Classification of R-type lectin family members therefore needs to be based on conformation as well as on primary structure. MytiLec specifically killed Burkitt's lymphoma Ramos cells, which express Gb3. Fluorescein-labeling assay revealed that MytiLec was incorporated inside the cells. MytiLec treatment of Ramos cells resulted in activation of both classical MAPK/ extracellular signal-regulated kinase and extracellular signal-regulated kinase (MEK-ERK) and stress-activated (p38 kinase and JNK) Mitogen-activated protein kinases (MAPK) pathways. In the cells, MytiLec treatment triggered expression of tumor necrosis factor (TNF)-α (a ligand of death receptor-dependent apoptosis) and activation of mitochondria-controlling caspase-9 (initiator caspase) and caspase-3 (activator caspase). Experiments using the specific MEK inhibitor U0126 showed that MytiLec-induced phosphorylation of the MEK-ERK pathway up-regulated expression of the cyclin-dependent kinase inhibitor p21, leading to cell cycle arrest and TNF-α production. Activation of caspase-3 by MytiLec appeared to be regulated by multiple different pathways. Our findings, taken together, indicate that the novel R-type lectin MytiLec initiates programmed cell death of Burkitt’s lymphoma cells through multiple pathways (MAPK cascade, death receptor signaling; caspase activation) based on interaction of the lectin with Gb3-containing glycosphingolipid-enriched microdomains on the cell surface.

The electronic structures of \\[\\hbox {Hf}_{1-x}\\hbox {Zr}_{x}\\hbox {S}_{3}\\] and \\[\\hbox {Hf}_{1-x}\\hbox {Zr}_{x}\\hbox {Se}_{3}\\] trichalcogenides are investigated by first-principles calculation. In particular, step change of Zr concentration is intensively investigated. Our calculations reveal that doping of Zr atoms increase the strength of cohesion between the atoms in \\[\\hbox {HfX}_ 3\\] (X = S, Se) monolayers, and results in occurring of energetically more stable alloys. In addition, doping of Zr atoms in \\[\\hbox {HfS}_3\\] causes band gap bowing, which means the curve of band gap values shows quadratic nonlinearities while change from semimetal to semiconductor is observed in \\[\\hbox {HfSe}_3\\] case. The examined band structures indicate that \\[\\hbox {Hf}_{1-x}\\hbox {Zr}_{x}\\hbox {S}_{3}\\] monolayers have very suitable band gap values for water splitting and also their band edge potentials have sufficiently higher or lower positions than the required potential values for the reduction or oxidation potentials.