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Poster
in
Workshop: AI4MAT-ICLR-2025: AI for Accelerated Materials Design

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

Thorben Prein · Elton Pan · Sami Haddouti · Marco Lorenz · Janik Jehkul · Tymoteusz Wilk · Cansu Moran · Menelaos Fotiadis · Artur Toshev · Elsa Olivetti · Jennifer Rupp

Keywords: [ ranking models ] [ Precursor prediction ] [ Machine learning for materials synthesis ] [ Inorganic retrosynthesis ]


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. While 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 reformulating 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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