Hi all, Tomorrow Rafa will give group meeting. The title and abstract are below. Next week there will be no group meeting because of convocation. When we come back on June 2nd, we'll start off our "Great / Crazy Ideas" series with Borja and Steven. The full first round of talks is in the schedule <https://docs.google.com/spreadsheets/d/1LioqdopHr5ZAmn0GaCQwLUTYoU4ZJuvfrMYE6zCVhqI/edit#gid=0> now, and the code I used to generate it is here after Rafa's abstract. If anyone has a conflict with their assigned time we'll skip that week and push the whole thing back. Finally, starting on June 9th group meeting will start at 3:30 rather than 2:30. Best, Ian ----------------- Speaker: Rafa Gómez-Bombarelli Title: Deep learning chemical space Abstract: Virtual screening is increasingly proven as a tool to test new molecules for a given application. Through simulation we can gauge whether a molecule will be a promising candidate in an automatic and robust way. A large remaining challenge, however, is how to perform optimizations over a discrete space of size at least 10^60. Despite the size of chemical space, or perhaps precisely because of it, coming up with novel, stable, makeable molecules is not trivial. First-principles approaches to generating new molecules fail to capture the intuition embedded in the approx 100 million existing molecules. Tomorrow I will report our progress towards developing an autoencoder that allows us to project molecular space into a continuous, differentiable representation. David Duvenaud (now at the Adams group at SEAS and very soon at University of Toronto) has contributed loads to this work and will be joining us tomorrow for the talk. It'll be a great opportunity to bring up everything you always wanted to know about deep learning but were afraid to ask. ----------------- import random people = ["Doran", "David G", "Rafa", "James", "Christoph", "Steven", "Salvatore", "Borja", "Jorge", "Dmitrij", "Semion", "Dmitry", "Sam", "Joey", "Adrian", "Ian", "Thomas", "Jonathan", "Ben", "Jacob", "Nico", "Teresa", "Stephanie", "Jennifer"] random.seed(42) random.shuffle(people) for i in xrange(len(people) / 2): print "%s, %s" % (people[2 * i], people[2 * i + 1])