162 citations · 824 across the 33 of their papers we have counts for
4 papers · 1 filter
Efficient and Robust Parameter Optimization of the Unitary Coupled-Cluster Ansatz
Weitang Li, Yufei Ge, Shixin Zhang +2
The variational quantum eigensolver (VQE) framework has been instrumental in advancing near-term quantum algorithms. However, parameter optimization remains a significant bottlenec…
Multi-Constraint Molecular Generation using Sparsely Labelled Training Data for Localized High-Concentration Electrolyte Diluent Screening
Jonathan P. Mailoa, Xin Li, Jiezhong Qiu +1
Recently, machine learning methods have been used to propose molecules with desired properties, which is especially useful for exploring large chemical spaces efficiently. However,…
Retroformer: Pushing the Limits of Interpretable End-to-end Retrosynthesis Transformer
Yue Wan, Benben Liao, Chang-Yu Hsieh +1
Retrosynthesis prediction is one of the fundamental challenges in organic synthesis. The task is to predict the reactants given a core product. With the advancement of machine lear…
Graph Self-Supervised Learning for Optoelectronic Properties of Organic Semiconductors
Zaixi Zhang, Qi Liu, Shengyu Zhang +3
The search for new high-performance organic semiconducting molecules is challenging due to the vastness of the chemical space, machine learning methods, particularly deep learning…