Peter Walther

Agentic AI systems for scientific discovery

Predictive Synthesis of MOFs and COFs

Predictive synthesis concerns the prospective modeling of how a targeted structure can be realized. The synthesis of metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) intrinsically involves a multidimensional space of interdependent variables, posing a challenge for bench chemists to parameterize a...

ActMOF: Mapping Reticular Synthesis through Active Learning

Reticular chemistry allows metal-organic frameworks (MOFs) to be designed from their building units, yet their synthesis remains constrained by sparse experimental data, noisy crystallization outcomes, and the absence of benchmarks for comparing active-learning strategies. While data-driven approaches such as Bayesian...