Publications

publications by categories in reversed chronological order. generated by jekyll-scholar.

2025

  1. MatDock: Multi-molecule docking in porous materials with flow matching
    Malte Franke, Mingrou Xie, Akshay Subramanian, and 2 more authors
    In AI for Accelerated Materials Design-ICLR, 2025

2024

  1. Benchmarking machine-readable vectors of chemical reactions on computed activation barriers
    Puck Gerwen, Ksenia R Briling, Yannick Calvino Alonso, and 2 more authors
    Digital Discovery, 2024
  2. Deterministic global optimization for sample-efficient molecular design with generative machine learning
    Jan G Rittig, Malte Franke, and Alexander Mitsos
    In AI for Accelerated Materials Design-NeurIPS, 2024

2023

  1. Holistic chemical evaluation reveals pitfalls in reaction prediction models
    Victor Sabanza Gil, Andres M Bran, Malte Franke, and 3 more authors
    arXiv preprint arXiv:2312.09004, 2023