AI & Machine Learning

We provide data, insights, and technologies needed to accelerate drug discovery, drive materials innovation and find better starting places.

We provide data, insights, and technologies needed to accelerate drug discovery, drive materials innovation and find better starting places.

Improve prediction accuracy

Data, descriptors, and algorithms all play critical roles in machine learning and must be carefully optimized to maximize prediction accuracy.

Discover new chemistry

Models cannot predict what they haven’t seen. Data diversity and representation, even in sparsely populated subspaces, enable more novel predictions.

Find more viable starting places

Identify more promising leads and targets to reduce the need for unnecessary trials and experiments required to improve R&D efficiency.

Molecular representation is the most important part of AI. If you get it wrong, you are lost from the beginning. It's even more important than the algorithm.

Jürgen Cox, Ph.D.
Professor
Max Planck Institute of Biochemistry

Resources