qcscine/sparrow: Release 5.1.0 - Research Collection … qcscine/sparrow: Release 5.1.0 …

… In addition to the documentation included in every software release, a video tutorial of the …
We provide a set of graph-based rules for organic chemistry in the accompanying release to …

… To this end, we introduce a new RL environment called MOLGYM in Section 5.1. It comprises
a set of molecular design tasks, for which we provide baselines using quantum-chemical …

Automating molecular design using deep reinforcement learning (RL) has the potential to
greatly accelerate the search for novel materials. Despite recent progress on leveraging graph …

Due to their lack of maturity, models for evaluating sensitivities from molecular structure have
so far been relatively little used for the design of new energetic materials. The selection of …

By applying machine learning to molecular design, researchers aim to tame vast molecular
search spaces and accelerate the discovery of useful structures. A notable new approach, …

… The State of the System To calculate the state of some experimental setup x that has an initial
state from the SPDC process |Ψ0⟩ = |0⟩a|0⟩b + |0⟩c|0⟩d we define the set of operations …