Robo-Pharmacist: This AI is Designing Structures for Futuristic Wonder Drugs

This machine-learning system offers alternatives humans haven't yet considered.

11. 7. 16 by Dom Galeon
Getty Images
Image by Getty Images

Data-driven molecules

A team of MIT researchers led by Alán Aspuru-Guzik developed an artificial intelligence (AI) program that could change the way pharmaceutical research is conducted.

Usually, drug development research relies on simulations that attempt to identify or predict useful molecular structures based on rules written by chemists for pools of candidate molecules. This approach is often limited by human involvement, the accuracy of available simulations, and required processing power.

The new AI is more independent, and does away with tiresome simulations using deep learning. This is applied through a generative model, which takes in a ton of data and uses it to create plausible new data.

Credits: MIT/Aspuru-Guzik, et al.

“Continuous representations allow us to automatically generate novel chemical structures by performing simple operations in the latent space, such as decoding random vectors, perturbing known chemical structures, or interpolating between molecules,” according to the study.


“It explores more intuitively, using chemical knowledge it learned, like a chemist would,” says Aspuru-Guzik.

Learning chemistry

The AI’s generative model used was trained on 250,000 drug-like molecules. It’s able to generate plausible new structures using knowledge of properties of existing drug compounds and combining them. It could even suggest which molecules strongly showed certain properties, like solubility and being synthesized with ease.

“I think this could be very broadly applicable,” says Vijay Pande from Stanford, who wasn’t involved in the study. “It could play a role in finding or optimizing lead drug candidates, or other areas like solar cells or catalysts.”

Aspuru-Guzik thinks the AI’s chemical knowledge will improve given more data. It will also increase its power, similar to how generative models improve with databases of millions of photos to perform image recognition.


Nowadays, we hear a lot about how AI will be disruptive, in terms of being misusedrobots taking over human jobs, and the hypothetical Singularity. Here’s an actual AI that’s disruptive in a good way: it can help save lives.

As a Futurism reader, we invite you join the Singularity Global Community, our parent company’s forum to discuss futuristic science & technology with like-minded people from all over the world. It’s free to join, sign up now!

Share This Article

Keep up.
Subscribe to our daily newsletter to keep in touch with the subjects shaping our future.
I understand and agree that registration on or use of this site constitutes agreement to its User Agreement and Privacy Policy


Copyright ©, Singularity Education Group All Rights Reserved. See our User Agreement, Privacy Policy and Cookie Statement. The material on this site may not be reproduced, distributed, transmitted, cached or otherwise used, except with prior written permission of Futurism. Fonts by Typekit and Monotype.