Graph Sampling-based Meta-Learning for Molecular Property Prediction

Molecular property is usually observed with a limited number of samples, and researchers have considered property prediction as a few-shot problem. One important fact that has been ignored by prior works is that each molecule can be recorded with several different properties simultaneously. To effectively utilize many-to-many correlations of molecules and properties, we propose a Graph Sampling-based Meta-learning (GS-Meta) framework for few-shot molecular property prediction. First, we construct a Molecule-Property relation Graph (MPG): molecule and properties are nodes, while property labels decide edges. Then, to utilize the topological information of MPG, we reformulate an episode in meta-learning as a subgraph of the MPG, containing a target property node, molecule nodes, and auxiliary property nodes. Third, as episodes in the form of subgraphs are no longer independent of each other, we propose to schedule the subgraph sampling process with a contrastive loss function, which considers the consistency and discrimination of subgraphs. Extensive experiments on 5 commonly-used benchmarks show GS-Meta consistently outperforms state-of-the-art methods by 5.71%-6.93% in ROC-AUC and verify the effectiveness of each proposed module. Our code is available at https://github.com/HICAI-ZJU/GS-Meta.Comment: Accepted by IJCAI 202

Synchronous multi-decadal climate variability of the whole Pacific areas revealed in tree rings since 1567

Oceanic and atmospheric patterns play a crucial role in modulating climate variability from interannual to multi-decadal timescales by causing large-scale co-varying climate changes. The brevity of the existing instrumental records hinders the ability to recognize climate patterns before the industrial era, which can be alleviated using proxies. Unfortunately, proxy based reconstructions of oceanic and atmospheric modes of the past millennia often have modest agreements with each other before the instrumental period, raising questions about the robustness of the reconstructions. To ensure the stability of climate signals in proxy data through time, we first identified tree-ring datasets from distant regions containing coherent variations in Asia and North America, and then interpreted their climate information. We found that the multi-decadal covarying climate patterns of the middle and high latitudinal regions around the northern Pacific Ocean agreed quite well with the climate reconstructions of the tropical and southern Pacific areas. This indicates a synchronous variability at the multi-decadal timescale of the past 430 years for the entire Pacific Ocean. This pattern is closely linked to the dominant mode of the Pacific sea surface temperature (SST) after removing the warming trend. This Pacific multi-decadal SST variability resembles the Interdecadal Pacific Oscillation

Hydroclimate Variations in Central and Monsoonal Asia over the Past 700 Years

Hydroclimate variations since 1300 in central and monsoonal Asia and their interplay on interannual and interdecadal timescales are investigated using the tree-ring based Palmer Drought Severity Index (PDSI) reconstructions. Both the interannual and interdecadal variations in both regions are closely to the Pacific Decadal Oscillation (PDO). On interannual timescale, the most robust correlations are observed between PDO and hydroclimate in central Asia. Interannual hydroclimate variations in central Asia are more significant during the warm periods with high solar irradiance, which is likely due to the enhanced variability of the eastern tropical Pacific Ocean, the high-frequency component of PDO, during the warm periods. We observe that the periods with significant interdecadal hydroclimate changes in central Asia often correspond to periods without significant interdecadal variability in monsoonal Asia, particularly before the 19th century. The PDO-hydroclimate relationships appear to be bridged by the atmospheric circulation between central North Pacific Ocean and Tibetan Plateau, a key area of PDO. While, in some periods the atmospheric circulation between central North Pacific Ocean and monsoonal Asia may lead to significant interdecadal hydroclimate variations in monsoonal Asia

Tree ring pattern of roots exhumed by soil erosion

Mountains are subject to uplift and erosion. Human interference with the landscape by intensive agriculture, construction works, and tourism contributes to the removal of soil. We measured erosion rate by root exposure dating. Results of a pilot study of Shen Men Mt. at Tianshui and Kong Tong Mt. at Pingliang, Gansu province of China are reported here. New exhumation markers are introduced, separating aboveground features from mechanical stress-induced features. Change from root texture to stem texture, as defined by ring width and latewood width changes, reaction wood, distorted symmetry, simple and repeated wounds, open and closed wounds, abraded wound, onlap and offlap pattern of wound-affected growth increments, and simple and multiple discolouration by phenolic staining are illustrated and described here

Moisture stress of a hydrological year on tree growth in the Tibetan Plateau and surroundings

Investigations of climate-growth interactions can shed light on the response of forest growth to climate change and the dendroclimatic reconstructions. However, most existing studies in the climatically important Tibetan Plateau (TP) and surrouding regions focus on linear growth responses to environmental variation. Herein we investigated both the linear and the nonlinear climate-growth interactions for 152 tree-ring chronologies in the TP and vicinity. Weintroduced the boosted regression tree (BRT) technique to study the nonlinear climate-growth relationships by pooling several sites with similar climate-growth relationships to mitigate potential biases due to the shortness of the instrumental records. Across most of the TP and surroundings, tree growth is stressed by drought. The warming induced drought has been evidenced by the strong interactions between temperature and precipitation in the BRT analyses. The drought stress on forest growth is particularly conspicuous for a hydrological year over much of the Northern TP and surroundings. The BRT analyses indicate the compensation effect of moisture prior to the growing season for the moisture deficit in the early growing season in May to July, when most of the ring-width formation occurs.Peer reviewe

An Ensemble Weighting Approach for Dendroclimatology : Drought Reconstructions for the Northeastern Tibetan Plateau

Peer reviewe

An increase in the biogenic aerosol concentration as a contributing factor to the recent wetting trend in Tibetan Plateau

A significant wetting trend since the early 1980s in Tibetan Plateau (TP) is most conspicuous in central and eastern Asia as shown in the instrumental data and the long-term moisture sensitive tree rings. We found that anomalies in the large-scale oceanic and atmospheric circulations do not play a significant role on the wetting trend in TP. Meanwhile, the weak correlation between local temperature and precipitation suggests that the temperature-induced enhancement of the local water cycle cannot fully explain the wetting trend either. This may indicate the presence of nonlinear processes between local temperature and precipitation. We hypothesize that the current warming may enhance the emissions of the biogenic volatile organic compounds (BVOC) that can increase the secondary organic aerosols (SOA), contributing to the precipitation increase. The wetting trend can increase the vegetation cover and cause a positive feedback on the BVOC emissions. Our simulations indicate a significant contribution of increased BVOC emissions to the regional organic aerosol mass and the simulated increase in BVOC emissions is significantly correlated with the wetting trend in TP.Peer reviewe

Screening of potential antioxidant bioactive Q-markers of paeoniae radix rubra based on an integrated multimodal strategy

BackgroundPaeoniae Radix Rubra (PRR) has been used widely to promote blood circulation and eliminate blood stasis in China clinical practice owing to its extensive pharmacological effects. However, the “quality markers” (Q-markers) of the antioxidant effects remains unknown.ObjectTo explore the Q-markers of antioxidant activity based on multiple strategies, which would provide reference for the quality evaluation of PRR based on specific pharmacodynamic-oriented.MethodsFirstly, the “fingerprint” profiles of 15 batches of PRR were acquired and identified by ultrahigh performance liquid chromatography-quadrupole time-of-flight tandem mass spectrometry (UHPLC-Q-TOF MS/MS) and the common peaks extracted. Meanwhile, the MTT assay was used to evaluate the effect of 15 batches of PRR on H2O2-induced oxidative stress in HT-22 cells. The antioxidant activity of PRR was investigated simultaneously by superoxide dismutase (SOD), glutathione (GSH), and malondialdehyde (MDA) commercial kits. The relationship between common peaks and antioxidant indexes were constructed by grey relational analysis (GRA) and partial least squares-discriminant analysis (PLS-DA) for the identification of preselected Q-markers. Secondly, experimental verification was conducted to investigate the protective effect of the preliminary components on HT-22 cells undergoing oxidative stress. Finally, for the further validation of effectiveness of antioxidant Q-markers, network pharmacology was applied to explore potential targets, and the molecular docking technology was used to value the binding ability of the potential active components of PRR to the antioxidant targets.ResultsThirty-seven common peaks from 15 batches of PRR were identified qualitatively by UHPLC-Q-TOF MS/MS. The MTT assay showed that PRR could reduce the oxidative damage induced by H2O2 upon HT-22 cells according to the index of MDA, SOD and GSH. Eight potential antioxidant components were screened by spectrum-effect correlation analysis: paeoniflorin, galloylpaeoniflorin, albiflorin, 1,2,3,4,6-o-pentagalloylglucose, benzoylpaeoniflorin, pinocembrin, oleanic acid, and isorhamnetin-3-o-nehesperidine. Each of these preliminary components showed significant protections on cellular oxidative stress (P < 0.05). Interleukin-6 (IL-6), protein kinase B (AKT1), and tumor necrosis factor (TNF) were predicted to be the major potential targets of PRR, and the good binding ability were presented between the potential active components of PRR and each target as a whole.ConclusionEight components were identified as the antioxidant Q-markers of PRR based on an integrated multimodal strategy