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Enhancing Generic Reaction Yield Prediction through Reaction Condition-Based Contrastive Learning

Research 2024年第3期 685-702页

作者： xiaodan yin Chang-Yu Hsieh Xiaorui Wang Zhenxing Wu Qing Ye Honglei Bao Yafeng Deng Hongming Chen Pei Luo Huanxiang Liu Tingjun Hou Xiaojun Yao Dr.Neher’s Biophysics Laboratory for Innovative Drug Discovery State Key Laboratory of Quality Research in Chinese MedicineMacao Institute for Applied Research in Medicine and HealthMacao University of Science and TechnologyMacao 999078China Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University College of Pharmaceutical SciencesZhejiang UniversityHangzhou 310058China. Faculty of Applied Sciences Macao Polytechnic UniversityMacao 999078China. CarbonSilicon AI Technology Co.Ltd HangzhouZhejiang 310018China Center of Chemistry and Chemical Biology Guangzhou Regenerative Medicine and Health Guangdong LaboratoryGuangzhou 510530China.

Deep learning(DL)-driven efficient synthesis planning may profoundly transform the paradigm for designing novel pharmaceuticals and ***,the progress of many DL-assisted synthesis planning(DASP)algorithms has suffered from the lack of reliable automated pathway evaluation *** a critical metric for evaluating chemical reactions,accurate prediction of reaction yields helps improve the practicality of DASP algorithms in the real-world ***,accurately predicting yields of interesting reactions still faces numerous challenges,mainly including the absence of high-quality generic reaction yield datasets and robust generic yield *** compensate for the limitations of high-throughput yield datasets,we curated a generic reaction yield dataset containing 12 reaction categories and rich reaction condition ***,by utilizing 2 pretraining tasks based on chemical reaction masked language modeling and contrastive learning,we proposed a powerful bidirectional encoder representations from transformers(BERT)-based reaction yield predictor named *** achieved comparable or even superior performance to the best previous models on 4 benchmark datasets and established state-of-the-art performance on the newly curated *** found that reaction-condition-based contrastive learning enhances the model’s sensitivity to reaction conditions,and Egret is capable of capturing subtle differences between reactions involving identical reactants and products but different reaction ***,we proposed a new scoring function that incorporated Egret into the evaluation of multistep synthesis *** results showed that yield-incorporated scoring facilitated the prioritization of literature-supported high-yield reaction pathways for target *** addition,through meta-learning strategy,we further improved the reliability of the model’s prediction for reaction types with limited data and lower data *** r

关键词： synthesis generic holds

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Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center

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Research 2024年第2期2023卷 773-794页

作者： Xiaorui Wang Chang-Yu Hsieh xiaodan yin Jike Wang Yuquan Li Yafeng Deng Dejun Jiang Zhenxing Wu Hongyan Du Hongming Chen Yun Li Huanxiang Liu Yuwei Wang Pei Luo Tingjun Hou Xiaojun Yao Dr.Neher's Biophysics Laboratory for lnnovative Drug Discovery State Key Laboratory of Quality Research in Chinese MedicineMacao Institute for Applied Research in Medicine and HealthMacao University of Science and TechnologyMacao999078China innovation Institute for Artificial Intelligence in Medicine of Zhejiang University College of Pharmaceutical SciencesZhejiang UniversityHangzhou310058China Faculty of Applied Sciences Macao Polytechnic UniversityMacao999078China College of Chemistry and Chemical Engineering Lanzhou UniversityLanzhou730000China Carbon Silicon AI Technology Co. LtdHangzhouZhejiang 310018China Center of Chemistry and Chemical Biology Guangzhou Regenerative Medicine and Health Guangdong LaboratoryGuangzhou 510530China College of Pharmacy Shaanxi University of Chinese MedicineXianyangShaanxi712044China

Effective synthesis planning powered by deep learning(DL)can significantly accelerate the discovery of new drugs and ***,most DL-assisted synthesis planning methods offer either none or very limited capability to recommend suitable reaction conditions(RCs)for their reaction ***,the prediction of RCs with a DL framework is hindered by several factors,including:(a)lack of a standardized dataset for benchmarking,(b)lack of a general prediction model with powerful representation,and(c)lack of *** address these issues,we first created 2 standardized RC datasets covering a broad range of reaction classes and then proposed a powerful and interpretable Transformer-based RC predictor named *** careful design of the model architecture,pretraining method,and training strategy,Parrot improved the overall top-3 prediction accuracy on catalysis,solvents,and other reagents by as much as 13.44%,compared to the best previous model on a newly curated ***,the mean absolute error of the predicted temperatures was reduced by about 4℃.Furthermore,Parrot manifests strong generalization capacity with superior cross-chemical-space prediction *** analysis indicates that Parrot effectively captures crucial chemical information and exhibits a high level of interpretability in the prediction of *** proposed model Parrot exemplifies how modern neural network architecture when appropriately pretrained can be versatile in making reliable,generalizable,and interpretable recommendation for RCs even when the underlying training dataset may still be limited in diversity.

关键词： versatile absolute generalization

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石油探井用流道转换器加工方法研究

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现代制造技术与装备 2024年第5期60卷 118-120页

作者：单玉奇殷晓丹上海市智能制造功能平台有限公司上海201306

针对石油探井用流道转换器加工采用的铸造、锻造和机械加工等传统技术方法存在的气孔、缩孔等缺陷,以及加工精度差、效率低等问题,提出一种通过减少装夹次数提升加工精度和效率的一次装夹五轴铣加工方法。该加工方法采用特制的高精度夹... 详细信息

针对石油探井用流道转换器加工采用的铸造、锻造和机械加工等传统技术方法存在的气孔、缩孔等缺陷,以及加工精度差、效率低等问题,提出一种通过减少装夹次数提升加工精度和效率的一次装夹五轴铣加工方法。该加工方法采用特制的高精度夹具、先进的刀具路径规划,可以一次性完成车削、铣削、钻孔等多道工序,通过实时监测和反馈优化调整加工过程。实验结果表明,一次装夹五轴铣加工方法显著提升了加工精度和效率,具有良好的应用前景。

关键词：石油探井流道转换器一次装夹铣加工

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3D MERGE与3D SPACE STIR序列在腰椎间盘突出症检查中的应用比较

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中国医学物理学杂志 2024年第1期41卷 27-31页

作者：李兰殷小丹李旭雪吴海燕张滔四川省骨科医院医学影像科四川成都610041 成都市成华区中医医院放射科四川成都610051

目的:对比三维多回波恢复梯度回波(3D MERGE)、三维可变反转角快速自旋回波(3D SPACE STIR)序列在腰椎间盘突出症(LDH)检查中的应用效果。方法:选择2020年1月~2022年11月收治的135例LDH患者,回顾性分析患者临床和磁共振成像(MRI)资料,... 详细信息

目的:对比三维多回波恢复梯度回波(3D MERGE)、三维可变反转角快速自旋回波(3D SPACE STIR)序列在腰椎间盘突出症(LDH)检查中的应用效果。方法:选择2020年1月~2022年11月收治的135例LDH患者,回顾性分析患者临床和磁共振成像(MRI)资料,所有患者均接受常规MRI扫描及3D MERGE、3D SPACE STIR序列扫描,对比3D MERGE、3D SPACE STIR序列测量神经根直径的一致性,评价两种序列的图像质量参数[信噪比(SNR)、对比噪声比(CNR)]、图像清晰度评分。结果:3D MERGE和3D SPACE STIR序列测量的L3~S1神经根直径比较差异无统计学意义(P>0.05),且两组序列测量的L3、L4、L5和S1直径均显示出较高相关性(r=0.957,0.986,0.975,0.972,P<0.05);3D MERGE序列的SNR及CNR均高于3D SPACE STIR序列,神经根显示分级、图像清晰度评分优于3D SPACE STIR序列,差异有统计学意义(P<0.05)。结论:3D MERGE、3D SPACE STIR序列在LDH神经根直径测量中具有极高一致性,3D MERGE序列较3D SPACE STIR序列能够更清晰显示神经跟的解剖形态,图像质量更好。

关键词：腰椎间盘突出症 3D MERGE 3D SPACE STIR 神经根直径图像质量

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AFSTGCN:Prediction for multivariate time series using an adaptive fused spatial-temporal graph convolutional network

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Digital Communications and Networks 2024年第2期10卷 292-303页

作者： Yuteng Xiao Kaijian Xia Hongsheng yin Yu-Dong Zhang Zhenjiang Qian Zhaoyang Liu Yuehan Liang xiaodan Li School of Information and Control Engineering China University of Mining and TechnologyXuzhou221116China Department of Informatics University of LeicesterLeicesterLE17RHUK The Affiliated Changshu Hospital of Soochow University Changshu215500China School of Computer Science and Engineering Changshu Institute of TechnologySuzhou215500China

The prediction for Multivariate Time Series(MTS)explores the interrelationships among variables at historical moments,extracts their relevant characteristics,and is widely used in finance,weather,complex industries and other ***,it is important to construct a digital twin ***,existing methods do not take full advantage of the potential properties of variables,which results in poor predicted *** this paper,we propose the Adaptive Fused Spatial-Temporal Graph Convolutional Network(AFSTGCN).First,to address the problem of the unknown spatial-temporal structure,we construct the Adaptive Fused Spatial-Temporal Graph(AFSTG)***,we fuse the spatial-temporal graph based on the interrelationship of spatial ***,we construct the adaptive adjacency matrix of the spatial-temporal graph using node embedding ***,to overcome the insufficient extraction of disordered correlation features,we construct the Adaptive Fused Spatial-Temporal Graph Convolutional(AFSTGC)*** module forces the reordering of disordered temporal,spatial and spatial-temporal dependencies into rule-like *** dynamically and synchronously acquires potential temporal,spatial and spatial-temporal correlations,thereby fully extracting rich hierarchical feature information to enhance the predicted *** on different types of MTS datasets demonstrate that the model achieves state-of-the-art single-step and multi-step performance compared with eight other deep learning models.

关键词： Adaptive adjacency matrix Digital twin Graph convolutional network Multivariate time series prediction Spatial-temporal graph

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清代河南刊刻医籍情况与种类特点研究

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河南中医 2024年第6期44卷 834-839页

作者：卜俊成刘瑾春李美玲石长春尹笑丹徐江雁河南中医药大学河南郑州450046 医药卫生报社河南郑州450046 河南护理职业学院河南安阳455000 鄢陵县图书馆河南鄢陵461200

研究已发现的清代河南刊刻的医籍共19部,其中官刻医籍2部、坊刻医籍12部、私刻医籍5部。书籍内容全面,涉及临床各科,《经验救急良方》为方书著作,《豫医双璧》为伤寒类和攻邪派医家著作,《针灸易学》为针灸类著作,《七十二翻症》为中医... 详细信息

研究已发现的清代河南刊刻的医籍共19部,其中官刻医籍2部、坊刻医籍12部、私刻医籍5部。书籍内容全面,涉及临床各科,《经验救急良方》为方书著作,《豫医双璧》为伤寒类和攻邪派医家著作,《针灸易学》为针灸类著作,《七十二翻症》为中医内科急症著作,《胎产心法》《达生编纂要》《庄氏福幼编遂生编》《傅青主男女科全编》为中医妇科、儿科、男科著作,《寿亲养老新书》《生生理言》《卫生易筋经》为中医养生学著作,《瘟疫条辨摘略》为温病学著作,《外科证治全书》《外科证治全生集》为中医外科著作,《保赤推拿法》为推拿学著作,《加减回生第一仙丹经验良方》为骨伤科著作,《洄溪医案》《笔花医镜》则涉及中医内、外、妇、儿各科。但与同时代刊刻的其他书籍相比,医籍的刊印数量相对较少,刊刻地主要在开封,以坊刻本居多,著者以省外医家为主,虽然未能全面勾勒出清代河南籍医家著作的整体风貌,但仍然起到了保存中医著作文本,促进中医学术传承,推动中医学科发展,丰富中原医学文化,普及中医科学知识的作用,是了解清代河南中医药事业发展的重要载体。

关键词：医籍刊刻河南清代

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Complementary multicolor electrochromic devices with excellent stability based on porous tin oxide nanosheet scaffold

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Nano Research 2024年第4期17卷 3035-3042页

作者： Chenchen Bian Jinhui Wang Huanhuan Liu yin Yan Ping Zhang Weilong Yang Sensen Jia xiaodan Guo Guofa Cai Key Laboratory for Special Functional Materials of Ministry of Education National&Local Joint Engineering Research Center for High-Efficiency Display and Lighting TechnologySchool of Materials and Engineeringand Collaborative Innovation Center of Nano Functional Materials and ApplicationsHenan UniversityKaifeng 475004China

Electrochromic devices(ECDs)have been extensively investigated as promising candidates in broad cutting-edge applications,such as smart windows,electronic labels,adaptive camouflage,***,they have suffered from either inadequate color variations or poor cycling stability for a long ***,we developed a general strategy to boost the cyclic stability and enrich the color variations of ECDs by scrupulous design of the composition and nanostructure of electrodes,in which porous tin oxide(SnO_(2))nanosheets serve as the scaffold and typical metal oxides or conducting polymers as the active electrochromic *** electrochromic composite materials,including polyaniline(PANI)@SnO_(2),V2O5@SnO_(2),and WO_(3)@SnO_(2) heterostructured nanoarrays were prepared by the facile wet-chemical *** composite electrodes exhibit remarkable electrochromic performances,e.g.,superior cycling stability(more than 2000 cycles),rich color variations(more than 5 colors for PANI@SnO_(2)),and enlarged optical *** excellent performances account for the heterogenous porous nanoarrays,which not only facilitate the intercalation/extraction of ions but also relieve the stress generated during the electrochemical *** addition,diverse prototypes of complementary multicolor ECD with excellent cycling stability(over thousands of cycles)and rich color variations(8 colors)were realized for the first *** believe that our work put forward a general strategy for developing high-quality multicolor complementary electrochromic devices.

关键词： electrochromism tin oxide metal oxide cycling stability multicolor complementary device

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A Dynamic Labeling Scheme for XML Document

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通讯和计算机（中英文版） 2006年第5期3卷 61-65页

作者： Jiadong Ren Xiaopeng yin xiaodan Guo College of lnformation Science and Engineering Yanshan University Qinhuangdao 066004 China

Efficient evaluation of XML queries requires the determination of whether a relationship exists between two elements. A number of labeling schemes have been designed to meet the need. However, most of them have poor updating performance. In this paper, a new dynamic region-based labeling scheme is proposed which uses real numbers instead of integers to represent the region. Moreover, the scheme can adjust the codes of some nodes in some parts of the document tree according to the condition of updates. Our analysis shows this new labeling scheme provides efficient support for updates.

关键词：人工智能模拟可扩展置标语言编程方法计算机技术

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NRCE： A New Random Cluster Election Algorithm

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通讯和计算机（中英文版） 2006年第3期3卷 40-44页

作者： Xinsheng Wang xiaodan Guo Xiaopeng yin Department of Computer Yanshan University Qinhuangdao 066004 China

The Intrusion Detection System (IDS) is a secure solution for Mobile Ad Hoc Networks (MANET). Cluster management can improve cooperating detection ability of mobile nodes. In this paper, a New Random Cluster Election (NRCE) algorithm, which is applied to the intrusion detection system for MANET, is proposed based on analyzing some popular cluster algorithms. NREC considering security and fairness adequately is working in a distrustful mode where mobile nodes distrust each other and the process of electing clusterhead is random. It is a new method for cluster management of IDS for MANET.

关键词： Clustering Arithmetic Mobile Ad Hoc Network Intrusion Detect System

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补肾活血方治疗肾虚血瘀型卵巢储备功能下降患者的临床疗效观察

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中国性科学 2024年第2期33卷 130-134页

作者：尹晓丹杨维辛明蔚武颖韩倩管斯琪何军琴首都医科大学附属北京妇产医院(北京妇幼保健院)中医科北京100026

目的观察补肾活血方对肾虚血瘀型卵巢储备功能下降(DOR)患者的治疗效果。方法选取北京妇产医院中医科2021年1月至2022年12月就诊的180例诊断为DOR的肾虚血瘀型患者作为研究对象,采用计算机随机分组法分为雌二醇片/雌二醇地屈孕酮片组(... 详细信息

目的观察补肾活血方对肾虚血瘀型卵巢储备功能下降(DOR)患者的治疗效果。方法选取北京妇产医院中医科2021年1月至2022年12月就诊的180例诊断为DOR的肾虚血瘀型患者作为研究对象,采用计算机随机分组法分为雌二醇片/雌二醇地屈孕酮片组(西药组)、补肾活血方组(中药组)和补肾活血方联合雌二醇片/雌二醇地屈孕酮片组(联合组),各60例。观察三组治疗前后卵泡刺激素(FSH)、黄体生成素(LH)、雌二醇(E_(2))、抗米勒管激素(AMH)、窦卵泡数(AFC)、卵巢体积、卵巢动脉和子宫动脉阻力指数(RI)、子宫内膜厚度的变化,比较三组中医证候评分及疗效。结果11例患者(4例来自西药组,3例来自中药组,4例来自联合组)退出研究。6个月后,三组FSH和LH均显著降低,E_(2)和AMH升高(P0.05),AFC显著增加(P0.05)。三组子宫内膜厚度均显著增加(P<0.05),西药组和联合组较中药组增加更显著(P<0.01)。与治疗前相比,三组治疗后中医证候评分均显著降低(P<0.05),且中药组和联合组中医证候评分降低的程度大于西药组(P<0.05)。西药组总有效率为71.43%,中药组为82.46%,联合组为85.96%;联合组的疗效优于西药组(P<0.05)。结论补肾活血方能够通过平衡激素水平、促进排卵和修复子宫内膜对DOR患者产生良好的治疗效果,联合应用雌二醇片/雌二醇地屈孕酮片可能是治疗DOR的一种行之有效的治疗策略。

关键词：卵巢储备功能下降补肾活血方肾虚血瘀型中医药疗法

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