Nature Computational Science on Mythryl: “📢Out now! Work from @chipotlab.bsky.social and colleagues presents…”

@natcomputsci.nature.com

📢Out now! Work from @chipotlab.bsky.social and colleagues presents a method that learns from atomic motion without the need for handcrafted descriptors, allowing for accurate kinetics and atom-level insights. www.nature.com/articles/s43... 🔓 rdcu.be/e4p3B

nature.comLearning the committor without collective variables - Nature Computational ScienceBy learning directly from atomic motion, without the need for handcrafted descriptors, a graph neural network reveals how molecular systems change state, delivering accurate kinetics and atom-level in...

17/2/26, 3:58 pm4 reposts6 likes

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