AtomNet: A Deep Convolutional Neural Network for Drug Discovery

#1

Post by chrisprobert » Wed, Oct 14, 2015, 10:26 PM UTC

AtomNet: A Deep Convolutional Neural Network for Drug Discovery
arxiv.org

Re: AtomNet: A Deep Convolutional Neural Network for Drug Discovery

#2

Post by aheifets » Thu, Oct 15, 2015, 12:12 AM UTC

Thanks for the link! I answered some questions about our technique earlier (https://news.ycombinator.com/item?id=9157777 ), which may help elucidate context.

Re: AtomNet: A Deep Convolutional Neural Network for Drug Discovery

#3

Post by webmaven » Thu, Oct 15, 2015, 8:57 AM UTC

aheifets wrote: post #2

Thanks for the link! I answered some questions about our technique earlier ( https://news.ycombinator.com/item?id=9157777 ), which may help elucidate context.

Is there an open source implementation?

Re: AtomNet: A Deep Convolutional Neural Network for Drug Discovery

#4

Post by aheifets » Thu, Oct 15, 2015, 9:12 PM UTC

webmaven wrote: post #3

aheifets wrote: post #2

Thanks for the link! I answered some questions about our technique earlier ( https://news.ycombinator.com/item?id=9157777 ), which may help elucidate context.

Is there an open source implementation?

AutoDock Smina is referenced in the paper, and its source is available under GPLv2: http://sourceforge.net/projects/smina/

If you're interested in open source for deep learning, there are a number of toolkits here: http://deeplearning.net/software_links/