publications

2026

1. Photochemical post-functionalization of polystyrene enables accelerated chemical recycling

   Stanley Lo, Angela Lin, Cher Tian Ser, and 2 more authors

   2026

   Abs HTML

   We use photochemistry to post-functionalize polystyrene, and show that it thermally degrades quicker than commerical polystyrene.

2025

1. 

   Bulky phosphine ligands promote palladium-catalyzed protodeboronation

   Cher Tian Ser, Han Hao, Sergio Pablo-Garcı́a, and 4 more authors

   Journal of the American Chemical Society, 2025

   Abs HTML

   Bulky phosphine ligands can accelerate protodeboronation of arylboronic acids within the context of the Suzuki-Miyaura cross-coupling.

2. 

   Does this smell the same? Learning representations of olfactory mixtures using inductive biases

   Gary Tom, Cher Tian Ser, Ella M Rajaonson, and 4 more authors

   Machine Learning: Science and Technology, 2025

   Abs HTML

   We use molecular representations to generate mixture representations for predicting olfactory similarity.

3. 

   El Agente: An autonomous agent for quantum chemistry

   Yunheng Zou, Austin H Cheng, Abdulrahman Aldossary, and 8 more authors

   Matter, 2025

   Abs HTML

   We use LLMs to run complex quantum chemistry calculations using plain-text prompts.

4. 

   Efficient Evolutionary Search Over Chemical Space with Large Language Models

   Haorui Wang, Marta Skreta, Cher Tian Ser, and 8 more authors

   In The Thirteenth International Conference on Learning Representations, 2025

   Abs HTML

   We use LLMs as genetic operators in evolutionary algorithms to generate high-performing molecules.

5. One Set to Rule Them All: How to Obtain General Chemical Conditions via Bayesian Optimization over Curried Functions

   Stefan P Schmid, Ella Miray Rajaonson, Cher Tian Ser, and 6 more authors

   arXiv preprint arXiv:2502.18966, 2025

   Abs HTML

   We introduce a novel Bayesian optimization framework that leverages curried functions to identify general chemical conditions across multiple reactions.

6. Spiers Memorial Lecture: How to do impactful research in artificial intelligence for chemistry and materials science

   Austin H Cheng, Cher Tian Ser, Marta Skreta, and 8 more authors

   Faraday Discussions, 2025

   Abs HTML

   We discuss how to conduct impactful research in AI for chemistry and materials science, drawing from our experiences in the field.

2024

1. 

   Delocalized, asynchronous, closed-loop discovery of organic laser emitters

   Felix Strieth-Kalthoff, Han Hao, Vandana Rathore, and 8 more authors

   Science, 2024

   Abs HTML

   We discover best-in-class organic laser molecules via a closed-loop platform combining synthesis, characterization, and machine learning.

2. 

   Computational investigations of the detailed mechanism of reverse intersystem crossing in inverted singlet–triplet gap molecules

   Danillo Valverde, Cher Tian Ser, Gaetano Ricci, and 4 more authors

   ACS Applied Materials & Interfaces, 2024

   Abs HTML

   We investigate the mechanism of reverse intersystem crossing in inverted singlet-triplet gap molecules using multireference quantum chemical methods.

2023

1. 

   Uncovering compounds with promising piezoresistive properties via high-throughput first-principles survey

   Cher Tian Ser and Teck Leong Tan

   Materials Today Communications, 2023

   Abs HTML

   We performed a high-throughput DFT survey to identify compounds with promising piezoresistive properties.

2022

1. 

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

   Martin Seifrid, Robert Pollice, Andrés Aguilar-Granda, and 6 more authors

   Accounts of Chemical Research, 2022

   Abs HTML

   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, and 3 more authors

   Nature Machine Intelligence, 2022

   Abs HTML

   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, and 8 more authors

   Accounts of Chemical Research, 2021

   Abs HTML

   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 1 more author

   Computational Materials Science, 2021

   Abs HTML

   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

   Abs HTML

   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

   Abs HTML

   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

   Abs HTML

   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.