Scientific Understanding in the Age of AI Oracles: A Journey Beyond Discovery
How is the concept of scientific understanding evolving in the age of AI? What exactly does this entail, and why does it matter?
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Quantistry €3 Million Thank You: Let’s Shape the Future of R&D from Quantum to AI
At Quantistry, we are celebrating a significant milestone: €3 million funding to transform chemical and material R&D. From Quantum to AI.
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Serendipity in Science: What’s its Fate in the Age of AI?
What’s serendipity? Where does AI fit into the picture? And what can we anticipate for the future of scientific discovery?
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When Will RNA Structure Prediction Get Its AlphaFold Breakthrough?
We’ve mastered predicting protein structures from their sequences. Can we now replicate this success with RNA structure prediction?
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All-Atom Molecular Dynamics of SARS-CoV-2: The Computational Microscope’s View of 305 Million Atoms
All-atom molecular dynamics simulations of the SARS-CoV-2 virus, featuring 305 million atoms! Is that even possible? Yes, it is.
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Machine Learning in Materials Science: A Second Computational Revolution?
The journey of machine learning in materials science is just at the beginning. Yet, its impact is already clear.
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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?
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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?
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Chemical Space to Material Discovery: Simulations and Machine Learning Leading the Way
How astronomical is chemical space? Immensely so. How do we then discover & design the materials of tomorrow? Computation can give us a hand.
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Do We Live in a Simulation? Yes, No, Maybe: Insights from 12 Leading Experts
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.
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Bridging Theory and Experiment: 14 Reasons Chemical Simulations Stand as the Third Pillar of R&D
Chemical simulations as the third pillar of research and development? From atomistic insights to sustainability, explore 14 reasons why.
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60 Years in the Making: AlphaFold’s Historical Breakthrough in Protein Structure Prediction
After decades of scientific pursuit, machine-learning based AlphaFold has revolutionized protein structure prediction.
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Digital Alchemy: Computers in Chemistry and the Future of Scientific Discovery
From today’s computers in chemistry to 4 future scenarios of scientific discovery: A post-vacation musing.
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7 Noncovalent Interactions in Proteins: The Hidden Architects of Structures and Functions
Noncovalent interactions in proteins: the flexible wonders that bestow proteins the magic of three-dimensionality.
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Large Language Models for Chemistry: Is the Beginning of a New Era?
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.
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Computer-aided Next-Generation Battery Design: From Edisonian trial-and-error to Atomistic Simulations
How can we search through the 10^100 permutations of battery materials? The answer lies in computer-aided next-generation battery design.
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Let’s Fight Climate Change With The Computational Design of Metal-Organic Frameworks (MOF’s)
The computational design of MOFs to improve stability, mechanical properties, and catalytic capabilities can help save the planet.
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Computational Chemistry 2043: A Quantum Peep into the Future
You wake up and brew yourself a refreshing cup of coffee. Your calendar says it’s 2043. Time to run your daily computational chemistry simulations.
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