SureTrader
Interactive Brokers Advertisement
Home > Boards > US OTC > Alternative Energy > Quantum Materials Corporation (QTMM)

Deep Neural Networks for Accurate Predictions of Garnet Stability

Public Reply | Private Reply | Keep | Last ReadPost New MsgNext 10 | Previous | Next
dockzef Member Profile
 
Followed By 24
Posts 6,256
Boards Moderated 2
Alias Born 09/13/10
160x600 placeholder
Current Report Filing (8-k) "Edgar (US Regulatory)" - 10/19/2017 1:17:11 PM
Notification That Annual Report Will Be Submitted Late (nt 10-k) "Edgar (US Regulatory)" - 9/28/2017 4:49:42 PM
Quantum Materials Corp Launches Nano-Materials Online Store "Marketwired" - 8/23/2017 7:00:00 AM
1000 Hour Quantum Dot LED Milestone Surpassed by Quantum Materials Corp "Marketwired" - 8/16/2017 7:00:00 AM
Current Report Filing (8-k) "Edgar (US Regulatory)" - 7/28/2017 4:01:47 PM
Amended Quarterly Report (10-q/a) "Edgar (US Regulatory)" - 7/6/2017 4:30:55 PM
Statement of Changes in Beneficial Ownership (4) "Edgar (US Regulatory)" - 6/27/2017 5:19:00 PM
Statement of Changes in Beneficial Ownership (4) "Edgar (US Regulatory)" - 6/27/2017 5:15:51 PM
Statement of Changes in Beneficial Ownership (4) "Edgar (US Regulatory)" - 6/27/2017 5:14:24 PM
Current Report Filing (8-k) "Edgar (US Regulatory)" - 5/24/2017 3:54:53 PM
Quarterly Report (10-q) "Edgar (US Regulatory)" - 5/22/2017 4:48:18 PM
Notification That Quarterly Report Will Be Submitted Late (nt 10-q) "Edgar (US Regulatory)" - 5/15/2017 1:57:58 PM
Notification That Quarterly Report Will Be Submitted Late (nt 10-q) "Edgar (US Regulatory)" - 5/15/2017 6:31:08 AM
Current Report Filing (8-k) "Edgar (US Regulatory)" - 5/3/2017 4:15:43 PM
Current Report Filing (8-k) "Edgar (US Regulatory)" - 4/4/2017 5:12:30 PM
Proxy Statement (definitive) (def 14a) "Edgar (US Regulatory)" - 3/29/2017 5:31:30 PM
Current Report Filing (8-k) "Edgar (US Regulatory)" - 3/22/2017 4:32:02 PM
Proxy Statement - Notice of Shareholders Meeting (preliminary) (pre 14a) "Edgar (US Regulatory)" - 3/15/2017 3:07:41 PM
Quarterly Report (10-q) "Edgar (US Regulatory)" - 3/3/2017 4:40:04 PM
Statement of Changes in Beneficial Ownership (4) "Edgar (US Regulatory)" - 2/15/2017 7:13:32 AM
Notification That Quarterly Report Will Be Submitted Late (nt 10-q) "Edgar (US Regulatory)" - 2/14/2017 9:02:54 AM
Current Report Filing (8-k) "Edgar (US Regulatory)" - 2/3/2017 4:01:51 PM
Current Report Filing (8-k) "Edgar (US Regulatory)" - 1/31/2017 6:23:46 AM
Initial Statement of Beneficial Ownership (3) "Edgar (US Regulatory)" - 1/10/2017 1:34:55 PM
Current Report Filing (8-k) "Edgar (US Regulatory)" - 1/4/2017 3:46:12 PM
dockzef   Thursday, 12/07/17 01:14:37 PM
Re: None
Post # of 62115 
Deep Neural Networks for Accurate Predictions of Garnet Stability

Weike Ye, Chi Chen, Zhenbin Wang, Iek-Heng Chu, Shyue Ping Ong
(Submitted on 5 Dec 2017)

Predicting the stability of crystals is one of the central problems in materials science. Today, density functional theory (DFT) calculations are the computational tool of choice to obtain energies of crystals with quantitative accuracy. Despite algorithmic and computing advances, DFT calculations remain comparatively expensive and scale poorly with system size. Here we show that deep neural networks utilizing just two descriptors - the Pauling electronegativity and ionic radii - can predict the DFT formation energies of C3A2D3O12 garnets with extremely low mean absolute errors of 7-8 meV/atom, an order of magnitude improvement over previous machine learning models and well within the limits of DFT accuracy. Further extension to mixed garnets with little loss in accuracy can be achieved using a binary encoding scheme that introduces minimal increase in descriptor dimensionality. Our results demonstrate that generalizable deep-learning models for quantitative crystal stability prediction can be built on a small set of chemically-intuitive descriptors. Such models provide the means to rapidly transverse vast chemical spaces to accurately identify stable compositions, accelerating the discovery of novel materials with potentially superior properties.

https://arxiv.org/abs/1712.01908

get ready you bloody pukes!!!!


Public Reply | Private Reply | Keep | Last ReadPost New MsgNext 10 | Previous | Next
Follow Board Follow Board Keyboard Shortcuts Report TOS Violation
X
Current Price
Change
Volume
Detailed Quote - Discussion Board
Intraday Chart
+/- to Watchlist