Retro-Rank-In: A Ranking-Based Approach for Inorganic Materials Synthesis Planning

• URL: http://arxiv.org/abs/2502.04289v2
• Date: Fri, 07 Feb 2025 19:23:50 GMT
• Title: Retro-Rank-In: A Ranking-Based Approach for Inorganic Materials Synthesis Planning
• Authors: Thorben Prein, Elton Pan, Sami Haddouti, Marco Lorenz, Janik Jehkul, Tymoteusz Wilk, Cansu Moran, Menelaos Panagiotis Fotiadis, Artur P. Toshev, Elsa Olivetti, Jennifer L. M. Rupp,
• Abstract summary: Retrosynthesis strategically plans the synthesis of a chemical target compound from simpler, readily available precursor compounds. We propose Retro-Rank-In, a novel framework that reformulates the retrosynthesis problem by embedding target and precursor materials into a shared latent space. We show that Retro-Rank-In sets a new state-of-the-art, particularly in out-of-distribution generalization and candidate set ranking.
• Score: 1.3676986541298586
• License:
• Abstract: Retrosynthesis strategically plans the synthesis of a chemical target compound from simpler, readily available precursor compounds. This process is critical for synthesizing novel inorganic materials, yet traditional methods in inorganic chemistry continue to rely on trial-and-error experimentation. Emerging machine-learning approaches struggle to generalize to entirely new reactions due to their reliance on known precursors, as they frame retrosynthesis as a multi-label classification task. To address these limitations, we propose Retro-Rank-In, a novel framework that reformulates the retrosynthesis problem by embedding target and precursor materials into a shared latent space and learning a pairwise ranker on a bipartite graph of inorganic compounds. We evaluate Retro-Rank-In's generalizability on challenging retrosynthesis dataset splits designed to mitigate data duplicates and overlaps. For instance, for Cr2AlB2, it correctly predicts the verified precursor pair CrB + Al despite never seeing them in training, a capability absent in prior work. Extensive experiments show that Retro-Rank-In sets a new state-of-the-art, particularly in out-of-distribution generalization and candidate set ranking, offering a powerful tool for accelerating inorganic material synthesis.

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