CARD uses radix decomposition to enable autoregressive modeling of molecular coordinates as a zero-free-energy reference distribution, delivering classical accuracy for absolute free energy on unseen systems at ~40x speedup.
In this stage, we setλ1 = 1andλ 2 = 0.01, with a learning rate of 2e-4
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CARD: Coarse-to-fine Autoregressive Modeling with Radix-based Decomposition for Transferable Free Energy Estimation
CARD uses radix decomposition to enable autoregressive modeling of molecular coordinates as a zero-free-energy reference distribution, delivering classical accuracy for absolute free energy on unseen systems at ~40x speedup.