Viewing profile — aheifets

Atomwise (YC W15) | Infrastructure, DevOps, Machine Learning | San Francisco | Full-time | Onsite | https://www.atomwise.com/careers/ Atomwise Inc. patented the first deep learning…

Atomwise (YC W15) | Infrastructure, DevOps, Machine Learning | San Francisco | Full-time | Onsite | https://www.atomwise.com/careers/ Atomwise Inc. patented the first deep learning…

That's a very useful tool! Part of the reason that we launched the Atomwise AIMS program http://www.atomwise.com/aims-awards/ was to address the cost of compounds, in addition to t…

I haven't thought about it closely but, from a cursory read, it sounds like the SquareList data structure: http://www.drdobbs.com/database/the-squarelist-data-structur...

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, th…

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

Atomwise (YC W15) | San Francisco | Full time, ONSITE | Deep Learning, Computational Chemistry Atomwise uses deep neural networks to help discover new medicines. Our customers are …

Atomwise (YC W15) | San Francisco | Full time, ONSITE | Deep Learning, Computational Chemistry Atomwise uses deep neural networks to help discover new medicines. Our customers are …

Thank you! Personally, I find it very exciting to be working on these problems. With respect to boosting, we have more investigation to do, of course; the tricky issue with the bio…

Today, those tests are done physically. But, you're right: if you have a good system to tell if a molecule will stick to a given protein, there's no reason to constrain your tests …

The typical timeline to get an actual cure all the way through the drug discovery pipeline is about 14 years. While we haven't been around long enough for that, we have had our alg…

Great questions! The typical input to the neural network is the 3D structure of the molecule and of the protein. The model works by detecting patterns in the pair of protein and th…

New medical discoveries aside, we're seeing self-driving cars and speech recognition that runs on a cell phone. I grew up reading about those kinds of things in Asimov, so I person…

Thank you for the kind wishes! Over the past few years, there's been a huge increase in the amount of data available for this kind of machine learning. We curate our data from a nu…

As you might expect, there are trade-offs, and it's a question of picking the right tool for the job. My understanding of D.E. Shaw's approach is that they're doing molecular dynam…

I’m the cofounder and CEO of Atomwise and, since this is Hacker News, I thought I’d cover the technical details a bit more: We run deep neural networks on one of the biggest superc…