Aspuru-Guzik Alán, Lindh Roland, Reiher Markus
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, United States.
Canadian Institute for Advanced Research (CIFAR), Toronto, Ontario M5G 1Z8, Canada.
ACS Cent Sci. 2018 Feb 28;4(2):144-152. doi: 10.1021/acscentsci.7b00550. Epub 2018 Feb 6.
To date, the program for the development of methods and models for atomistic and continuum simulation directed toward chemicals and materials has reached an incredible degree of sophistication and maturity. Currently, one can witness an increasingly rapid emergence of advances in computing, artificial intelligence, and robotics. This drives us to consider the future of computer simulation of matter from the molecular to the human length and time scales in a radical way that deliberately dares to go beyond the foreseeable next steps in any given discipline. This perspective article presents a view on this future development that we believe is likely to become a reality during our lifetime.
迄今为止，针对化学物质和材料的原子及连续介质模拟方法与模型的开发计划已达到了令人难以置信的复杂程度和成熟度。当前，人们可以看到计算、人工智能和机器人技术方面的进展越来越迅速。这促使我们从根本上思考从分子到人类尺度的物质计算机模拟的未来，大胆地超越任何特定学科可预见的下一步。这篇观点文章呈现了我们认为在我们有生之年可能成为现实的对未来发展的看法。
