Fast 3D Molecule Generation via Unified Geometric Optimal Transport

원문 초록

This paper proposes a new 3D molecule generation framework, called GOAT, for fast and effective 3D molecule generation based on the flow-matching optimal transport objective. Specifically, we formulate a geometric transport formula for measuring the cost of mapping multi-modal features (e.g., continuous atom coordinates and categorical atom types) between a base distribution and a target data distribution. Our formula is solved within a unified, equivalent, and smooth representation space. This is achieved by transforming the multi-modal features into a continuous latent space with equivalent networks. In addition, we find that identifying optimal distributional coupling is necessary for fast and effective transport between any two distributions. We further propose a flow refinement and purification mechanism for optimal coupling identification. By doing so, GOAT can turn arbitrary distribution couplings into new deterministic couplings, leading to a unified optimal transport path for fast 3D molecule generation. The purification filters the subpar molecules to ensure the ultimate generation performance. We theoretically prove the proposed method indeed reduced the transport cost. Finally, extensive experiments show that GOAT enjoys the efficiency of solving geometric optimal transport, leading to a double speedup compared to the sub-optimal method while achieving the best generation quality regarding validity, uniqueness, and novelty.