Current shipping,tourism,and resource development requirements call for more accurate predictions of the Arctic sea-ice concentration(SIC).However,due to the complex physical processes involved,predicting the spatiote...Current shipping,tourism,and resource development requirements call for more accurate predictions of the Arctic sea-ice concentration(SIC).However,due to the complex physical processes involved,predicting the spatiotemporal distribution of Arctic SIC is more challenging than predicting its total extent.In this study,spatiotemporal prediction models for monthly Arctic SIC at 1-to 3-month leads are developed based on U-Net-an effective convolutional deep-learning approach.Based on explicit Arctic sea-ice-atmosphere interactions,11 variables associated with Arctic sea-ice variations are selected as predictors,including observed Arctic SIC,atmospheric,oceanic,and heat flux variables at 1-to 3-month leads.The prediction skills for the monthly Arctic SIC of the test set(from January 2018 to December 2022)are evaluated by examining the mean absolute error(MAE)and binary accuracy(BA).Results showed that the U-Net model had lower MAE and higher BA for Arctic SIC compared to two dynamic climate prediction systems(CFSv2 and NorCPM).By analyzing the relative importance of each predictor,the prediction accuracy relies more on the SIC at the 1-month lead,but on the surface net solar radiation flux at 2-to 3-month leads.However,dynamic models show limited prediction skills for surface net solar radiation flux and other physical processes,especially in autumn.Therefore,the U-Net model can be used to capture the connections among these key physical processes associated with Arctic sea ice and thus offers a significant advantage in predicting Arctic SIC.展开更多
Current experimental and computational methods have limitations in accurately and efficiently classifying ion channels within vast protein spaces.Here we have developed a deep learning algorithm,GPT2 Ion Channel Class...Current experimental and computational methods have limitations in accurately and efficiently classifying ion channels within vast protein spaces.Here we have developed a deep learning algorithm,GPT2 Ion Channel Classifier(GPT2-ICC),which effectively distinguishing ion channels from a test set containing approximately 239 times more non-ion-channel proteins.GPT2-ICC integrates representation learning with a large language model(LLM)-based classifier,enabling highly accurate identification of potential ion channels.Several potential ion channels were predicated from the unannotated human proteome,further demonstrating GPT2-ICC’s generalization ability.This study marks a significant advancement in artificial-intelligence-driven ion channel research,highlighting the adaptability and effectiveness of combining representation learning with LLMs to address the challenges of imbalanced protein sequence data.Moreover,it provides a valuable computational tool for uncovering previously uncharacterized ion channels.展开更多
The high porosity and tunable chemical functionality of metal-organic frameworks(MOFs)make it a promising catalyst design platform.High-throughput screening of catalytic performance is feasible since the large MOF str...The high porosity and tunable chemical functionality of metal-organic frameworks(MOFs)make it a promising catalyst design platform.High-throughput screening of catalytic performance is feasible since the large MOF structure database is available.In this study,we report a machine learning model for high-throughput screening of MOF catalysts for the CO_(2) cycloaddition reaction.The descriptors for model training were judiciously chosen according to the reaction mechanism,which leads to high accuracy up to 97%for the 75%quantile of the training set as the classification criterion.The feature contribution was further evaluated with SHAP and PDP analysis to provide a certain physical understanding.12,415 hypothetical MOF structures and 100 reported MOFs were evaluated under 100℃ and 1 bar within one day using the model,and 239 potentially efficient catalysts were discovered.Among them,MOF-76(Y)achieved the top performance experimentally among reported MOFs,in good agreement with the prediction.展开更多
基金supported by the National Key Research and Development Program of China[grant number 2022YFE0106800]an Innovation Group Project of the Southern Marine Science and Engineering Guangdong Laboratory(Zhuhai)[grant number 311024001]+3 种基金a project supported by the Southern Marine Science and Engineering Guangdong Laboratory(Zhuhai)[grant number SML2023SP209]a Research Council of Norway funded project(MAPARC)[grant number 328943]a Nansen Center´s basic institutional funding[grant number 342624]the high-performance computing support from the School of Atmospheric Science at Sun Yat-sen University。
文摘Current shipping,tourism,and resource development requirements call for more accurate predictions of the Arctic sea-ice concentration(SIC).However,due to the complex physical processes involved,predicting the spatiotemporal distribution of Arctic SIC is more challenging than predicting its total extent.In this study,spatiotemporal prediction models for monthly Arctic SIC at 1-to 3-month leads are developed based on U-Net-an effective convolutional deep-learning approach.Based on explicit Arctic sea-ice-atmosphere interactions,11 variables associated with Arctic sea-ice variations are selected as predictors,including observed Arctic SIC,atmospheric,oceanic,and heat flux variables at 1-to 3-month leads.The prediction skills for the monthly Arctic SIC of the test set(from January 2018 to December 2022)are evaluated by examining the mean absolute error(MAE)and binary accuracy(BA).Results showed that the U-Net model had lower MAE and higher BA for Arctic SIC compared to two dynamic climate prediction systems(CFSv2 and NorCPM).By analyzing the relative importance of each predictor,the prediction accuracy relies more on the SIC at the 1-month lead,but on the surface net solar radiation flux at 2-to 3-month leads.However,dynamic models show limited prediction skills for surface net solar radiation flux and other physical processes,especially in autumn.Therefore,the U-Net model can be used to capture the connections among these key physical processes associated with Arctic sea ice and thus offers a significant advantage in predicting Arctic SIC.
基金funded by grants from the National Key Research and Development Program of China(Grant Nos.:2022YFE0205600 and 2022YFC3400504)the National Natural Science Foundation of China(Grant Nos.:82373792 and 82273857)the Fundamental Research Funds for the Central Universities,China,and the East China Normal University Medicine and Health Joint Fund,China(Grant No.:2022JKXYD07001).
文摘Current experimental and computational methods have limitations in accurately and efficiently classifying ion channels within vast protein spaces.Here we have developed a deep learning algorithm,GPT2 Ion Channel Classifier(GPT2-ICC),which effectively distinguishing ion channels from a test set containing approximately 239 times more non-ion-channel proteins.GPT2-ICC integrates representation learning with a large language model(LLM)-based classifier,enabling highly accurate identification of potential ion channels.Several potential ion channels were predicated from the unannotated human proteome,further demonstrating GPT2-ICC’s generalization ability.This study marks a significant advancement in artificial-intelligence-driven ion channel research,highlighting the adaptability and effectiveness of combining representation learning with LLMs to address the challenges of imbalanced protein sequence data.Moreover,it provides a valuable computational tool for uncovering previously uncharacterized ion channels.
基金financial support from the National Key Research and Development Program of China(2021YFB 3501501)the National Natural Science Foundation of China(No.22225803,22038001,22108007 and 22278011)+1 种基金Beijing Natural Science Foundation(No.Z230023)Beijing Science and Technology Commission(No.Z211100004321001).
文摘The high porosity and tunable chemical functionality of metal-organic frameworks(MOFs)make it a promising catalyst design platform.High-throughput screening of catalytic performance is feasible since the large MOF structure database is available.In this study,we report a machine learning model for high-throughput screening of MOF catalysts for the CO_(2) cycloaddition reaction.The descriptors for model training were judiciously chosen according to the reaction mechanism,which leads to high accuracy up to 97%for the 75%quantile of the training set as the classification criterion.The feature contribution was further evaluated with SHAP and PDP analysis to provide a certain physical understanding.12,415 hypothetical MOF structures and 100 reported MOFs were evaluated under 100℃ and 1 bar within one day using the model,and 239 potentially efficient catalysts were discovered.Among them,MOF-76(Y)achieved the top performance experimentally among reported MOFs,in good agreement with the prediction.
