publications

2022

1. 

   Autonomous Chemical Experiments: Challenges and Perspectives on Establishing a Self-Driving Lab

   Martin Seifrid, Robert Pollice, Andrés Aguilar-Granda, Zamyla Morgan Chan, Kazuhiro Hotta, Cher Tian Ser, Jenya Vestfrid, Tony C Wu, and Alán Aspuru-Guzik

   Accounts of Chemical Research 2022

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   The Aspuru-Guzik group details the challenges and lessons learned in building a self-driving experimental lab.

2. 

   Reinforcement learning supercharges redox flow batteries

   Yang Cao, Cher Tian Ser, Marta Skreta, Kjell Jorner, Nathanael Kusanda, and Alán Aspuru-Guzik

   Nature Machine Intelligence 2022

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   We cover Robert Paton’s work on combining RL and GNNs for designing redox flow batteries.

2021

1. 

   Data-driven strategies for accelerated materials design

   Robert Pollice, Gabriel Passos Gomes, Matteo Aldeghi, Riley J Hickman, Mario Krenn, Cyrille Lavigne, Michael Lindner-D’Addario, AkshatKumar Nigam, Cher Tian Ser, Zhenpeng Yao, and  others

   Accounts of Chemical Research 2021

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   The Aspuru-Guzik group discusses our successes for ML-assisted materials design, and the way forward for more complicated chemical properties.

2. 

   Designing piezoresistive materials from first-principles: Dopant effects on 3C-SiC

   Cher Tian Ser, Adrian Matthew Mak, Tomasz Wejrzanowski, and Teck Leong Tan

   Computational Materials Science 2021

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   Dopants capable of +4 oxidation states positively affect the piezoresistive properties of cubic silicon carbide.

2020

1. 

   Prediction of corrosion inhibition efficiency of pyridines and quinolines on an iron surface using machine learning-powered quantitative structure-property relationships

   Cher Tian Ser, Petar Žuvela, and Ming Wah Wong

   Applied Surface Science 2020

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   Electron transfer parameters and adsorption energies are strongly correlated to a N-heterocycle’s corrosion inhibition efficiency.

2019

1. 

   Iodoimidazolinium-catalyzed reduction of quinoline by Hantzsch ester: Halogen bond or Brønsted acid catalysis

   Cher Tian Ser, Hui Yang, and Ming Wah Wong

   The Journal of Organic Chemistry 2019

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   Iodoimidazolinium-based halogen bonding catalysts could decompose and become a potent Bronsted-acid catalyst.

2. 

   Modeling halogen bonding with planewave density functional theory: Accuracy and challenges

   Shi Jun Ang, Cher Tian Ser, and Ming Wah Wong

   Journal of Computational Chemistry 2019

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   Planewave DFT gives poor/good geometries and interaction energies for lone-pair/aromatic halogen-bonding complexes, and is more accurate when we know the experimental unit cell parameters.