1 code implementation • NeurIPS 2020 • John Bradshaw, Brooks Paige, Matt J. Kusner, Marwin H. S. Segler, José Miguel Hernández-Lobato
When designing new molecules with particular properties, it is not only important what to make but crucially how to make it.
no code implementations • 25 Nov 2020 • Cheng-Hao Liu, Maksym Korablyov, Stanisław Jastrzębski, Paweł Włodarczyk-Pruszyński, Yoshua Bengio, Marwin H. S. Segler
A natural idea to mitigate this problem is to bias the search process towards more easily synthesizable molecules using a proxy for synthetic accessibility.
no code implementations • 30 Dec 2019 • Marwin H. S. Segler
We highlight a recent application, and propose a challenge for the community to assess world program-based planning.
1 code implementation • NeurIPS 2019 • John Bradshaw, Brooks Paige, Matt J. Kusner, Marwin H. S. Segler, José Miguel Hernández-Lobato
Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure.
no code implementations • ICLR Workshop DeepGenStruct 2019 • John Bradshaw, Matt J. Kusner, Brooks Paige, Marwin H. S. Segler, José Miguel Hernández-Lobato
We therefore propose a new molecule generation model, mirroring a more realistic real-world process, where reactants are selected and combined to form more complex molecules.
2 code implementations • 22 Nov 2018 • Nathan Brown, Marco Fiscato, Marwin H. S. Segler, Alain C. Vaucher
De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles.
no code implementations • ICLR 2019 • John Bradshaw, Matt J. Kusner, Brooks Paige, Marwin H. S. Segler, José Miguel Hernández-Lobato
Chemical reactions can be described as the stepwise redistribution of electrons in molecules.
no code implementations • 14 Aug 2017 • Marwin H. S. Segler, Mike Preuss, Mark P. Waller
We anticipate that our method will accelerate drug and materials discovery by assisting chemists to plan better syntheses faster, and by enabling fully automated robot synthesis.
5 code implementations • 5 Jan 2017 • Marwin H. S. Segler, Thierry Kogej, Christian Tyrchan, Mark P. Waller
In de novo drug design, computational strategies are used to generate novel molecules with good affinity to the desired biological target.
no code implementations • 25 Aug 2016 • Marwin H. S. Segler, Mark P. Waller
The ability to reason beyond established knowledge allows Organic Chemists to solve synthetic problems and to invent novel transformations.