|
|
|
题名
|
作者
|
年代
|
出处
|
被引量
|
| 1 | A universal strategy for the creation of machine learning-based atomistic force fields显示文摘Emerging machine learning(ML)-based approaches provide powerful and novel tools to study a variety of physical and chemical problems.In this contribution,we outline a universal strategy to create ML-based atomistic force fields,which can be used to perform high-fidelity molecular dynamics simulations.This scheme involves(1)preparing a big reference dataset of atomic environments and forces with sufficiently low noise,e.g.,using density functional theory or higher-level methods,(2)utilizing a generalizable class of structural fingerprints for representing atomic environments,(3)optimally selecting diverse and nonredundant training datasets from the reference data,and(4)proposing various learning approaches to predict atomic forces directly(and rapidly)from atomic configurations.From the atomistic forces,accurate potential energies can then be obtained by appropriate integration along a reaction coordinate or along a molecular dynamics trajectory.Based on this strategy,we have created model ML force fields for six elemental bulk solids,including Al,Cu,Ti,W,Si,and C,and show that all of them can reach chemical accuracy.The proposed procedure is general and universal,in that it can potentially be used to generate ML force fields for any material using the same unified workflow with little human intervention.Moreover,the force fields can be systematically improved by adding new training data progressively to represent atomic environments not encountered previously. | Tran Doan Huan Rohit Batra James Chapman Sridevi Krishnan Lihua Chen Rampi Ramprasad | 2017 | npj Computational Materials2017，，1： | 10 |
| 2 | 评估清晨或夜晚服用降压药对24h动态血压的影响:清晨或夜间服用降压药的希腊英国联合研究显示文摘观察数据显示,临床血压水平与随后的主要不良心血管事件之间存在强烈的线性关系。然而,动态血压监测显示,夜间血压水平比24h或白天血压水平更能预测主要的不良心血管事件。此外,夜间与白天的血压比值和杓型状态也是心血管结局的重要独立预测因素。这些发现可能对抗高血压药物的最佳给药时间有影响,一些研究表明,夜晚服用降压药可能较白天服药减少心血管事件。 | Poulter NR Savopoulos C Anjum A Apostolopoulou M Chapman N Cross M Falaschetti E Fotiadis S James RM Kanellos I Szigeti M Thom S Sever P Thompson D Hatzitolios AI 赵狄 练桂丽 | 2018 | 中华高血压杂志2018，26，10： | 7 |
| 3 | Pregnancy and inflammatory bowel diseases: Current perspectives, risks and patient management显示文摘Inflammatory bowel diseases(IBD) are chronic idiopathic inflammatory conditions characterized by relapsing and remitting episodes of inflammation which can affect several different regions of the gastrointestinal tract, but also shows extra-intestinal manifestations. IBD is most frequently diagnosed during peak female reproductive years, with 25% of women with IBD conceiving after their diagnosis. While IBD therapy has improved dramatically with enhanced surveillance and more abundant and powerful treatment options, IBD disease can have important effects on pregnancy and presents several challenges for maintaining optimal outcomes for mothers with IBD and the developing fetus/neonate. Women with IBD, the medical team treating them(both gastroenterologists and obstetricians/gynecologists) must often make highly complicated choices regarding conception, pregnancy, and post-natal care(particularly breastfeeding) related to their choice of treatment options at different phases of pregnancy as well as post-partum. This current review discusses current concerns and recommendations for pregnancy duringIBD and is intended for gastroenterologists, general practitioners and IBD patients intending to become,(or already) pregnant, and their families. We have addressed patterns of IBD inheritance, effects of IBD on fertility and conception(in both men and women), the effects of IBD disease activity on maintenance of pregnancy and outcomes, risks of diagnostic procedures during pregnancy and potential risks and complications associated with different classes of IBD therapeutics. We also have evaluated the clinical experience using 'top-down' care with biologics, which is currently the standard care at our institution. Post-partum care and breastfeeding recommendations are also addressed. | Pegah Hosseini-Carroll Monica Mutyala Abhishek Seth Shaheen Nageeb Demiana Soliman Moheb Boktor Ankur Sheth Jonathon Chapman James Morris Paul Jordan Kenneth Manas Felix Becker Jonathan Steven Alexander | 2015 | World Journal of Gastrointestinal Pharmacology and Therapeutics2015，6，4： | 4 |
| 4 | Efficacy of Neoadjuvant Chemoradiation, Followed by Liver Transplantation, for Perihilar Cholangiocarcinoma at 12 US Centers显示文摘 | Sarwa Darwish Murad W. Ray Kim Denise M. Harnois David D. Douglas James Burton Laura M. Kulik Jean F. Botha Joshua D. Mezrich William C. Chapman Jason J. Schwartz Johnny C. Hong Jean C. Emond Hoonbae Jeon Charles B. Rosen Gregory J. Gores Julie K. Heimbac | 2012 | Gastroenterology2012，，1： | 2 |
| 5 | The flipped classroom for medical students显示文摘 | Helen Morgan Karen McLean Chris Chapman James Fitzgerald Aisha Yousuf Maya Hammoud | 2015 | Clin Teach2015，，3： | 1 |
| 6 | Individual variation in response to altitude training显示文摘 | Robert F Chapman James Stray-Gundersen | 1998 | Applied Physiology1998，85，4： | 1 |
| 7 | The Early Symptoms of Schizophrenia显示文摘 | James Chapman | 1996 | Brit J Psychiat1996，112，： | 1 |
| 8 | Fruit and vegetables should be targeted separately in health promotion programmes: Differences in consumption levels, barriers, knowledge and stages of readiness for change显示文摘 | GLASSON C CHAPMAN K JAMES E | 2011 | Public Health Nutr2011，14，4： | 1 |
| 9 | Mucosal Dysplasia in Ileal Pelvic Pouches After Restorative Proctocolectomy显示文摘 | Naris Nilubol Ellen Scherl David S. Bub Stephen R. Gorfine James Marion Michael T. Harris Asher Kornbluth Simon Lichtiger Peter Rubin James George Mark Chapman Noam Harpaz Daniel Present Joel J. Bauer | 2007 | Diseases of the Colon & Rectum2007，，6： | 1 |
| 10 | Evolution of alu family repeats since the divergence of human and chimpanzee显示文摘 | Ikuhisa Sawada Cary Willard Che-Kun James Shen Barbara Chapman Allan C. Wilson Carl W. Schmid | 1985 | Journal of Molecular Evolution1985，，4： | 1 |
| 11 | Many Pathways from LandUse to Health: Associations Between Neigh-borhood Walkability and Active Transporta-tion, Body Mass Index, and Air QuaIity显示文摘 | Frank Lawrence D Sallis James F ConwayTerry L Chapman James E Saelens Brian E Bachman William | 2006 | Journal of the American Planning Association2006，72，1： | 1 |
| 12 | Neighborhood Built Environmentand Income: Examining Multiple HealthOutcomes显示文摘 | Sallis James F Saelens Brian E Frank Law-rence D Conway Terry L Slymen Donald J Cain Kelli L Chapman James E Kerr Jac-queline | 2009 | Social Science & Medicine2009，68，7： | 1 |
| 13 | Safety of raw meat and'shellfish in Vietnam: An analysis of Eseheriehia eoli isolations for antibiotic resistance and virulenee genes显示文摘 | Thi Thu Hao Van James Chin Toni Chapman | 2008 | International Journal of Food Microbiology2008，，： | 1 |
| 14 | Efficacy of Neoadjuvant Chemoradiation, Followed by Liver Transplantation, for Perihilar Cholangiocarcinoma at 12 US Centers显示文摘 | Sarwa Darwish Murad W. Ray Kim Denise M. Harnois David D. Douglas James Burton Laura M. Kulik Jean F. Botha Joshua D. Mezrich William C. Chapman Jason J. Schwartz Johnny C. Hong Jean C. Emond Hoonbae Jeon Charles B. Rosen Gregory J. Gores Julie K. Heimbac | 2012 | Gastroenterology2012，，1： | 1 |
| 15 | Urban form, travel time, and cost relationships with tour complexity and mode choice显示文摘 | Lawrence Frank Mark Bradley Sarah Kavage James Chapman T. Keith Lawton | 2008 | Transportation2008，，1： | 1 |
| 16 | “Bulletproof skeptics in life’s jungle”: which self-exempting beliefs about smoking most predict lack of progression towards quitting?显示文摘 | Wendy Oakes Simon Chapman Ron Borland James Balmford Lisa Trotter | 2004 | Preventive Medicine2004，，： | 1 |
| 17 | Link-ing Objectively Measured Physical Activitywith Objectively Measured Urban Form:Findings from SMARTRAQ显示文摘 | Frank Lawrence Schmid Thomas SallisJames Chapman James Saelens Brian | 2005 | AmericanJournal of Preventive Medicine2005，28，2： | 1 |
| 18 | Efficient and interpretable graph network representation for angle-dependent properties applied to optical spectroscopy显示文摘Graph neural networks are attractive for learning properties of atomic structures thanks to their intuitive graph encoding of atoms and bonds.However,conventional encoding does not include angular information,which is critical for describing atomic arrangements in disordered systems.In this work,we extend the recently proposed ALIGNN(Atomistic Line Graph Neural Network)encoding,which incorporates bond angles,to also include dihedral angles(ALIGNN-d).This simple extension leads to a memory-efficient graph representation that captures the complete geometry of atomic structures.ALIGNN-d is applied to predict the infrared optical response of dynamically disordered Cu(II)aqua complexes,leveraging the intrinsic interpretability to elucidate the relative contributions of individual structural components.Bond and dihedral angles are found to be critical contributors to the fine structure of the absorption response,with distortions that represent transitions between more common geometries exhibiting the strongest absorption intensity.Future directions for further development of ALIGNN-d are discussed. | Tim Hsu Tuan Anh Pham Nathan Keilbart Stephen Weitzner James Chapman Penghao Xiao S.Roger Qiu Xiao Chen Brandon C.Wood | 2022 | npj Computational Materials2022，，1： | 1 |
| 19 | Whole genome RNA expression profiling of endoscopic biliary brushings provides data suitable for biomarker discovery in cholangiocarcinoma显示文摘 | Michael H. Chapman Robert Tidswell James S. Dooley Neomal S. Sandanayake Virginie Cerec Maesha Deheragoda Alvin J.X. Lee Charles Swanton Fausto Andreola Stephen P. Pereira | 2011 | Journal of Hepatology2011，，4： | 1 |
| 20 | Aging in neighborhoods differing in walkability and income: Associations with physical activity and obesity in older adults显示文摘 | Abby C. King James F. Sallis Lawrence D. Frank Brian E. Saelens Kelli Cain Terry L. Conway James E. Chapman David K. Ahn Jacqueline Kerr | 2011 | Social Science & Medicine2011，，10： | 1 |
您所在的机构暂未开通此部分的功能，请联系管理员