1. Department of Mathematics and Computer Science, Freie Universität Berlin , Arnimallee 6, 14195 Berlin , Germany
2. Microsoft Research AI4Science , Karl-Liebknecht Str. 32, 10178 Berlin , Germany
3. Department of Physics, Freie Universität Berlin , Arnimallee 6, 14195 Berlin , Germany
4. Department of Chemistry, Rice University , Houston, TX 77005 , USA