The long-time dynamics of complex molecular systems often involves rare transitions across networks of metastable states. Building on transition-path theory, which provides a rigorous framework for describing rare transitions between two metastable states, we introduce the variational multistate committor network (VMCN...
Chen-Yu Tang, Cheng Giuseppe Chen, Benoit Roux et al.· 0 citations
Gen-COMPAS is introduced, a generative committor-guided path-sampling framework that reconstructs rare biomolecular transition pathways and reveals the underlying thermodynamics and kinetics without using predefined collective variables or brute-force sampling, at an acceptable computational cost.
Chen-Yu Tang, M. P. Pandey, Cheng Giuseppe Chen et al.· Nature· 4 citations
The arc of CV discovery is traced from intuition-driven heuristics to modern data-driven and generative frameworks, critically assess the strengths and limitations of each class of methods, and outline how the convergence of machine-learned potentials, automated CV learning, generative sampling, and causal interpretabi...
R. Talmazan, Cheng Giuseppe Chen, Chen-Yu Tang et al.· Digital Discovery· 0 citations
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