Information-Dense Synthesis for Molecular Discovery

Excerpt

arXiv:2610.08495v1 Announce Type: cross Abstract: Machine learning can accelerate molecular discovery by designing molecules and planning experiments. However, many scientific challenges demand molecules with very rare properties, and in this sparse setting, existing algorithms offer little gain over random guessing. We propose a method to efficiently search large regions of molecular space using algorithmically controlled stochastic synthesis. Rather than design, make and test individual molecu