Materials Archives | Arturo Robertazzi

Is Machine Learning Going to Replace Computational Chemists?

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.

From Friday night experiments to the Nobel Prize, let’s walk Andre Geim’s random walk to the discovery of graphene.

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

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.

Short answer: yes, we do need quantum computing in chemical R&D. The Long answer is what this story is about.

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

Can quantum chemistry running on quantum computers help the fight against climate change? Enter Deloitte’s Quantum Climate Challenge 2023.