Segler, Marwin H. S.

1. Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks
   2017/01/05 by Marwin Segler, Marwin H. S. Segler, Segler, Marwin H. S. +6 · 3 voices · 3 citations
   Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · Mathematics · Physics and Astronomy · #Artificial Intelligence (cs.AI) #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science #Neural and Evolutionary Computing (cs.NE) #Protein Structure and Dynamics #cs.AI #cs.LG #cs.NE #physics.chem-ph #stat.ML
2. Barking up the right tree: an approach to search over molecule synthesis DAGs
   2020/12/21 by John Bradshaw, Brooks Paige, Bradshaw, John +7 · 9 citations
   Materials Science · Computer Science · Biochemistry, Genetics and Molecular Biology · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Protein Structure and Dynamics
3. A Model to Search for Synthesizable Molecules
   2019/06/12 by John Bradshaw, Bradshaw, John, Brooks Paige +7 · 6 citations
   Biochemistry, Genetics and Molecular Biology · Computer Science · #Computational Drug Discovery Methods #Computational Physics (physics.comp-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Microbial Metabolic Engineering and Bioproduction #Protein Structure and Dynamics
4. A Generative Model For Electron Paths
   2018/05/23 by Bradshaw, John, Kusner, Matt J., Paige, Brooks +2 · 3 citations
   #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML)
5. Challenging reaction prediction models to generalize to novel chemistry
   2025/01/11 by John Bradshaw, Bradshaw, John, Anji Zhang +9 · 4 voices · 3 citations
   Computer Science · Physics and Astronomy · #cs.LG #physics.chem-ph
6. RetroGNN: Approximating Retrosynthesis by Graph Neural Networks for De Novo Drug Design
   2020/11/25 by Chenghao Liu, Maksym Korablyov, Liu, Cheng-Hao +9 · 1 citation
   Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics