Marwin Segler

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 · 1 citation
   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. Neural‐Symbolic Machine Learning for Retrosynthesis and Reaction Prediction
   2017/01/30 by Marwin H. S. Segler, Marwin Segler, Mark P. Waller · 13 citations
   Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Chemical Synthesis and Analysis #Computational Drug Discovery Methods #Machine Learning in Materials Science
3. Molecular representation learning with language models and domain-relevant auxiliary tasks
   2020/11/26 by Benedek Fabian, Thomas Edlich, Fabian, Benedek +11 · 15 citations
   Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Artificial Intelligence (cs.AI) #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics
4. 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
5. A Model to Search for Synthesizable Molecules
   2019/06/12 by John Bradshaw, Brooks Paige, Bradshaw, John +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
6. Nature Language Model: Deciphering the Language of Nature for Scientific Discovery
   2025/02/11 by Yingce Xia, Peiran Jin, Xia, Yingce +95 · 1 voice · 17 citations
   Computer Science · #Artificial Intelligence (cs.AI) #FOS: Computer and information sciences #Machine Learning (cs.LG) #Semantic Web and Ontologies #cs.AI #cs.LG
7. RetroBridge: Modeling Retrosynthesis with Markov Bridges
   2023/08/30 by Ilia Igashov, Arne Schneuing, Igashov, Ilia +7 · 8 citations
   Computer Science · Engineering · Materials Science · #Biomolecules (q-bio.BM) #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Computer and information sciences #Innovative Microfluidic and Catalytic Techniques Innovation #Machine Learning (cs.LG) #Machine Learning in Materials Science #Quantitative Methods (q-bio.QM)
8. SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints
   2024/05/02 by Miruna Cretu, Charles Harris, Ilia Igashov +6 · 1 voice · 6 citations
   #cs.LG #q-bio.BM
9. Retrosynthetic Planning with Dual Value Networks
   2023/01/31 by Guoqing Liu, Di Xue, Liu, Guoqing +17 · 4 citations
   Computer Science · #AI-based Problem Solving and Planning
10. Retro-fallback: retrosynthetic planning in an uncertain world
    2023/10/13 by Austin Tripp, Tripp, Austin, Krzysztof Maziarz +7 · 4 citations
    Materials Science · #Artificial Intelligence (cs.AI) #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science
11. DEFactor: Differentiable Edge Factorization-based Probabilistic Graph Generation
    2018/11/24 by Rim Assouel, Mohamed M. Ahmed, Assouel, Rim +7 · 1 citation
    Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Artificial Intelligence (cs.AI) #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics
12. Chemist-aligned retrosynthesis by ensembling diverse inductive bias models
    2024/12/06 by Krzysztof Maziarz, Maziarz, Krzysztof, Guoqing Liu +20 · 1 voice · 2 citations
    Computer Science · Materials Science · #Graph Theory and Algorithms #Machine Learning in Materials Science
13. 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