Automatic retrosynthetic route planning using template-free models
نویسندگان
چکیده
منابع مشابه
TRANSPORT ROUTE PLANNING MODELS BASED ON FUZZY APPROACH
Transport route planning is one of the most important and frequent activities in supply chain management. The design of information systems for route planning in real contexts faces two relevant challenges: the complexity of the planning and the lack of complete and precise information. The purpose of this paper is to nd methods for the development of transport route planning in uncertainty dec...
متن کاملRoute Designer: A Retrosynthetic Analysis Tool Utilizing Automated Retrosynthetic Rule Generation
Route Designer, version 1.0, is a new retrosynthetic analysis package that generates complete synthetic routes for target molecules starting from readily available starting materials. Rules describing retrosynthetic transformations are automatically generated from reaction databases, which ensure that the rules can be easily updated to reflect the latest reaction literature. These rules are use...
متن کاملRetrosynthetic Reaction Prediction Using Neural Sequence-to-Sequence Models
We describe a fully data driven model that learns to perform a retrosynthetic reaction prediction task, which is treated as a sequence-to-sequence mapping problem. The end-to-end trained model has an encoder-decoder architecture that consists of two recurrent neural networks, which has previously shown great success in solving other sequence-to-sequence prediction tasks such as machine translat...
متن کاملFlight Planning in Free Route Airspaces
We consider the problem of finding cheapest flight routes through free route airspaces in a 2D setting. We subdivide the airspace into regions determined by a Voronoi subdivision around the points from a weather forecast. This gives rise to a regular grid of rectangular regions (quads) with every quad having an associated vector-weight that represents the wind magnitude and direction. Finding a...
متن کاملWell-aligned Nickel Nanochains Synthesized by a Template-free Route
Highly uniform and well-aligned one-dimensional Ni nanochains with controllable diameters, including 33, 78, and 120 nm, have been synthesized by applying an external magnetic field without any surface modifying agent. The formation can be explained by the interactions of magnetic dipoles in the presence of applied magnetic field. Magnetic measurements demonstrate that the shape anisotropy domi...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Chemical Science
سال: 2020
ISSN: 2041-6520,2041-6539
DOI: 10.1039/c9sc03666k