Modeling halogen bonding with planewave density functional theory: Accuracy and challenges. - Shi Jun Ang; Cher Tian Ser; Ming Wah Wong (J. Comput. Chem., 2019)

Reinforcement learning supercharges redox flow batteries. - Yang Cao; Cher Tian Ser; Marta Skreta; Kjell Jorner; Nathanael Kusanda; Alán Aspuru-Guzik (Nat. Mach. Intell., 2022)

Efficient Evolutionary Search Over Chemical Space with Large Language Models. - Haorui Wang; Marta Skreta; Cher Tian Ser; Wenhao Gao 001; Lingkai Kong; Felix Streith-Kalthoff; Chenru Duan; Yuchen Zhuang; Yue Yu 001; Yanqiao Zhu 001; Yuanqi Du; Alán Aspuru-Guzik; et al. (CoRR, 2024)

How to do impactful research in artificial intelligence for chemistry and materials science. - Austin H. Cheng; Cher Tian Ser; Marta Skreta; Andrés Guzmán-Cordero; Luca A. Thiede; Andreas Burger; Abdulrahman Aldossary; Shi Xuan Leong; Sergio Pablo-García; Felix Strieth-Kalthoff; Alán Aspuru-Guzik (CoRR, 2024)

Efficient Evolutionary Search Over Chemical Space with Large Language Models. - Haorui Wang; Marta Skreta; Cher Tian Ser; Wenhao Gao 001; Lingkai Kong; Felix Strieth-Kalthoff; Chenru Duan; Yuchen Zhuang; Yue Yu 001; Yanqiao Zhu 001; Yuanqi Du; Alán Aspuru-Guzik; et al. (ICLR, 2025)

From Molecules to Mixtures: Learning Representations of Olfactory Mixture Similarity using Inductive Biases. - Gary Tom; Cher Tian Ser; Ella M. Rajaonson; Stanley Lo; Hyun Suk Park; Brian K. Lee; Benjamín Sánchez-Lengeling (CoRR, 2025)

One Set to Rule Them All: How to Obtain General Chemical Conditions via Bayesian Optimization over Curried Functions. - Stefan P. Schmid; Ella M. Rajaonson; Cher Tian Ser; Mohammad Haddadnia; Shi Xuan Leong; Alán Aspuru-Guzik; Agustinus Kristiadi; Kjell Jorner; Felix Strieth-Kalthoff (CoRR, 2025)

El Agente: An Autonomous Agent for Quantum Chemistry. - Yunheng Zou; Austin H. Cheng; Abdulrahman Aldossary; Jiaru Bai; Shi Xuan Leong; Jorge A. Campos Gonzalez Angulo; Changhyeok Choi; Cher Tian Ser; Gary Tom; Andrew Wang; Zijian Zhang; Ilya Yakavets; et al. (CoRR, 2025)