Machine_Learning Archives | Arturo Robertazzi

AI in Drug Discovery: Chasing Dreams, Facing Realities

is AI the real deal in drug discovery? And if it is, how exactly is it going to disrupt the drug discovery process?

Machine learning is all over: drug discovery, material design, protein structure prediction. As computational chemists, should we be worried?

How astronomical is chemical space? Immensely so. How do we then discover & design the materials of tomorrow? Computation can give us a hand.

Dive into the age-old debate: “Do we live in a simulation?” Explore experts’ views and join me as we weigh the arguments for and against.

Chemical simulations as the third pillar of research and development? From atomistic insights to sustainability, explore 14 reasons why.

After decades of scientific pursuit, machine-learning based AlphaFold has revolutionized protein structure prediction.

From today’s computers in chemistry to 4 future scenarios of scientific discovery: A post-vacation musing.

Noncovalent interactions in proteins: the flexible wonders that bestow proteins the magic of three-dimensionality.

If I swap the metal in my metal-organic framework, will it be moisture-stable? Soon, we could ask our personal language models for chemistry.

How can we search through the 10^100 permutations of battery materials? The answer lies in computer-aided next-generation battery design.

The computational design of MOFs to improve stability, mechanical properties, and catalytic capabilities can help save the planet.