Computing equilibrium free energies through a nonequilibrium quench.

Many methods to accelerate sampling of molecular configurations are based on the idea that temperature can be used to accelerate rare transitions. These methods typically compute equilibrium properties at a target temperature using reweighting or through Monte Carlo exchanges between replicas at higher temperatures. A recent paper [G.

Assessment of chemistry knowledge in large language models that generate code.

In this work, we investigate the question: do code-generating large language models know chemistry? Our results indicate, mostly yes. To evaluate this, we introduce an expandable framework for evaluating chemistry knowledge in these models, through prompting models to solve chemistry problems posed as coding tasks. To do so, we produce a benchmark set of problems, and evaluate these models based on correctness of code by automated testing and evaluation by experts.