5 papers · ranked by Valyu relevance
Qiyuan Zhao, Brett Savoie
Resolving the reaction networks associated with biomass pyrolysis is central to understanding product selectivity and aiding catalyst design to produce more valuable products. However, even the pyrolysis network of relatively simple $\beta$-D-Glucose remains unresolved due to its significant complexity in terms of the…
Brandon Walker, Nathan Miller, Brett Yang, Dhatri V. L. Penna + 15 more
Rapid generation and evaluation of diverse synthesis pathways play a critical role in exploring a broader chemical space and identifying potent drug candidates. Drug discovery often relies on laborintensive manual processes for retro synthetic route finding, resulting in challenges related to scalability and…
Benjamin Ries, Richard J Gowers, James RB Eastwood, Irfan Alibay + 4 more
Alchemical free energy campaigns can be planned using graph theory by building up networks that contain nodes representing molecules that are connected by possible transformations as edges. We introduce Konnektor, an open-source Python package, for systematically planning, modifying, and analyzing free energy…
Lionel Zoubritzky, François-Xavier Coudert
We present here an open-source Julia library for the topological identification of crystalline materials, with algorithmic and computational improvements over the previously available software in the field, resulting in a speed increase of one order of magnitude. This new algorithm and implementation can therefore be…
Authors not listed
Identifying synthesis routes from knowledge graphs poses challenges beyond retrosynthesis, including path–finding artifacts and data issues. We introduce “SynGPS”, a novel algorithm that overcomes these limitations by identifying viable routes even with common artifacts. SynGPS can resolve nonsensical cycles…