Bradshaw, John

1. Local Latent Space Bayesian Optimization over Structured Inputs
   2022/01/28 by Natalie Maus, Haydn T. Jones, Maus, Natalie +9 · 8 citations
   Computer Science · Materials Science · #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning and Algorithms #Machine Learning and Data Classification #Machine Learning in Materials Science
2. Barking up the right tree: an approach to search over molecule synthesis DAGs
   2020/12/21 by John Bradshaw, Bradshaw, John, Brooks Paige +7 · 8 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 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)
4. Are Generative Classifiers More Robust to Adversarial Attacks?
   2018/02/19 by Li, Yingzhen, Bradshaw, John, Sharma, Yash · 3 citations
   #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML)
5. A Model to Search for Synthesizable Molecules
   2019/06/12 by John Bradshaw, Brooks Paige, Bradshaw, John +7 · 3 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. Challenging reaction prediction models to generalize to novel chemistry
   2025/01/11 by John Bradshaw, Bradshaw, John, Anji Zhang +9 · 4 voices · 3 citations
   #cs.LG #physics.chem-ph
7. Prefix-Tree Decoding for Predicting Mass Spectra from Molecules
   2023/03/11 by Samuel Goldman, John L. Bradshaw, Goldman, Samuel +5 · 3 citations
   Biochemistry, Genetics and Molecular Biology · Chemistry · Computer Science · #Analytical Chemistry and Chromatography #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Metabolomics and Mass Spectrometry Studies #Quantitative Methods (q-bio.QM)
8. Adversarial Examples, Uncertainty, and Transfer Testing Robustness in Gaussian Process Hybrid Deep Networks
   2017/07/08 by John Bradshaw, Alexander Matthews, Bradshaw, John +3 · 2 citations
   Computer Science · #Adversarial Robustness in Machine Learning #Anomaly Detection Techniques and Applications #FOS: Computer and information sciences #Gaussian Processes and Bayesian Inference #Machine Learning (stat.ML)