Tom, Gary

1. El Agente: An autonomous agent for quantum chemistry
   2025/05/05 by Yunheng Zou, Yushi Zou, Zou, Yunheng +33 · 2 voices · 22 citations
   Materials Science · Computer Science · Engineering · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Innovative Microfluidic and Catalytic Techniques Innovation
2. GAUCHE: A Library for Gaussian Processes in Chemistry
   2022/12/06 by Griffiths, Ryan-Rhys, Klarner, Leo, Moss, Henry B. +24 · 6 citations
   #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Materials Science (cond-mat.mtrl-sci)
3. Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
   2022/09/26 by AkshatKumar Nigam, Nigam, AkshatKumar, Robert Pollice +12 · 4 citations
   Computer Science · Engineering · Materials Science · #Computational Drug Discovery Methods #Computational Engineering #FOS: Computer and information sciences #Finance #Machine Learning in Materials Science #Process Optimization and Integration #and Science (cs.CE)
4. Ranking over Regression for Bayesian Optimization and Molecule Selection
   2024/10/11 by Gary Tom, Tom, Gary, Stanley Lo +7 · 1 voice · 2 citations
   Chemistry · Computer Science · Materials Science · #Artificial Intelligence (cs.AI) #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML)
5. Calibration and generalizability of probabilistic models on low-data chemical datasets with DIONYSUS
   2022/12/03 by Gary Tom, Riley J. Hickman, Tom, Gary +9 · 1 citation
   Chemistry · Computer Science · Materials Science · #Artificial Intelligence (cs.AI) #Computational Drug Discovery Methods #Computational Engineering #FOS: Computer and information sciences #Finance #Machine Learning in Materials Science #Mass Spectrometry Techniques and Applications #and Science (cs.CE)
6. From Molecules to Mixtures: Learning Representations of Olfactory Mixture Similarity using Inductive Biases
   2025/01/27 by Gary Tom, Cher Tian Ser, Tom, Gary +11 · 2 citations
   Agricultural and Biological Sciences · Engineering · Neuroscience · #Advanced Chemical Sensor Technologies #Artificial Intelligence (cs.AI) #FOS: Computer and information sciences #Insect Pheromone Research and Control #Machine Learning (cs.LG) #Olfactory and Sensory Function Studies