Adrian Schreyer

We at @exscientiaAI are looking for a highly-motivated person to help us scale up our Miami office! This is a great opportunity to become a part of a fast-growing AI technology company in an impactful role. jobs.lever.co/exscientia/1b4…

@lucky_pattanaik @oooctavian The real advantage I see with a model like GeoMol is as a potential part of a generative molecule design approach *directly* in 3D, without having to use a separate conformer generator in the first place.

@aschreyer @oooctavian Do you mean by using the -maxconfs arg? I guess that’s fair, but the final structures would be pruned by energy ranking right? To best assess OMEGA at generating diverse conformers, we found that setting the -rms threshold worked better (with the caveat that the output # varies)

Very happy about our recent work on predicting the (low-energy) 3D conformation ensembles of drug-like molecules from their chemical graphs arxiv.org/pdf/2106.07802… w/ great collaborators @lucky_pattanaik @cwcoley. @BarzilayRegina, W. Green, K. Jensen, T. Jaakkola. 1/2

@lucky_pattanaik @oooctavian yes, that's right - but in case you're looking for diverse conformers (not necessarily energy), that requires the RMSD option indeed. It really depends on the application, in case of Omega, it's primarily to generate bioactive conformers for molecular modeling.

@oooctavian Great work! This will be very useful for a lot of ML applications. Just FYI "For OMEGA, it is not possible to specify a desired number of conformers". This is factually incorrect though and easily possible on both the CLI and toolkit level.

We explicitly model torsion angles, chirality, and perform joint ensemble prediction with a tailored Wasserstein loss. We outperform popular open-source (ETKDG) or commercial software (OMEGA), as well as recent ML models. Hope you will enjoy our paper! 2/2

@ericjang11 Happy to have a chat with @ChocolateyCrepe about AI-driven drug discovery, just let me know and we can organize something

PS Andrew is too humble to self-promote here, but I think he might be looking for ML job opportunities!

Neat blog post by @ChocolateyCrepe on investing latent space optimization techniques for molecular graph generation. noncomputable.github.io/evolution

🌴 WHY MIAMI? 🌴 I spent the past 6 weeks in Miami. There was a lot of hype going in, and I wasn’t sure it’d live up to it. Spoiler alert: it delivered, and more. Sharing some takeaways of my bull case for Miami as a tech hub 👇

Is there already a network of AI technology companies in #Miami? To organize meetups and other kinds of events for example - or just to meet & greet local people working in the same field.

@geoffreywoo @FrancisSuarez @jeffbercovici @latimes @rabois @shervin @zebulgar @APompliano Welcome to Miami! 🌴🎾

@louisanicola_ I can also connect you with people from the ALS clinic at UM if that would be of interest (neurodegeneration and athletics for example).

Will be in Miami in two weeks. Who should I meet?

@drrichjlaw @louisanicola_ @exscientiaAI More than happy to meet for a coffee - I have had a few visitors from NYC recently 😄

@louisanicola_ @exscientiaAI @aschreyer I've heard he does. If he doesn't, the AI will know! 😉

Great news to see our effort and work going into clinic. 2nd compound I've been involved as designer to go in phase 1 🙂. You can also be part of designing drugs to patients: exscientia.ai/careers with multiple positions in my group for computational designer

Are you passionate about drug discovery and want to design drugs using the latest technology? At Exscientia, you can be part of a progressive culture that rewards ideas and taking risks to push the limits of our technology and solve challenging drug discovery problems.

For your NYE playlist: open.spotify.com/track/1BuTNbYx…

For those that do not know us yet: @exscientialtd is a technology company that designs drugs and develops state-of-the-art #AI technology to bring new treatments to patients faster. We are the leading #pharmatech company and have multiple compounds currently in clinical studies.

Come to sunny Florida for #PyDataMiami, hosted at the @watscocenter from April 23rd-24th. What are you waiting for? Tickets on sale now! dld.bz/hWCCc

PyData Miami is calling for proposals for the upcoming annual conference. We welcome presentations on Python and other languages realated to data science. Content can be at a novice, intermediate or advanced level. Submit your proposal: pydata.org/miami2020/cfp/ #callforproposals

“ALS is not an incurable disease. It’s an underfunded disease.” @ChrisSnowCGY We #EndALS by funding research. We fund research by raising awareness. Please retweet Chris’ story and help us do just that. sportsnet.ca/hockey/nhl/chr…

Great news for one of our projects, on bispecific molecule 😄

So lovely to see the list of Python software used for yesterday's M87 black hole image. Scipy, Numpy, Astropy, Pandas, Jupyter! iopscience.iop.org/article/10.384…