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Atomic Design Transformer: Scaffold-Conditioned 3D Molecule Generation with xTB-Verified Reinforcement Learning
We present an autoregressive 3D-molecule generator with SE(3)-invariant tokenization, the Atomic Design Transformer (ADT). ADT places atoms one at a time, autoregressively. SE(3) invariance is achieved by tokenization: each new atom's position is encoded in the local coordinate frame of a previously
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