Pengfei Cai

PhD student at MIT

2021.02 - Present

Molecular Design of NIR-II Fluorophores
Performed DFT and force-field parameter calculations leading to generalized design rules for high-performance NIR-II fluorophores. Spearheaded molecular screening based on machine learning.

2020.11 - 2021.04

Organic Synthesis
Synthesis of organic compounds with thermally activated delayed fluorescence.

2019.08 - 2021.07

Photosensitizers Discovery with Machine Learning and Active Learning
Developed an active learning framework based on a graph convolutional neural network. Computed >14000 DFT calculations on Gaussian and recommended thousands of potential photosensitizers.

2020.10 - 2021.07

Identification of Gold Nanoclusters Compositions by Machine Learning
Utilized 1D Convolutional Neural Networks to identify chemical compositions of gold nanoclusters.

2020.05 - 2020.07

First-Principles Calculations
Learnt tools such as VASP and CASTEP.

2020 - 2021.08

Molecular Optical Properties in Aggregates
Assisted in applying molecular fingerprints and machine learning to classify whether a molecule exhibits aggregation induced emission.
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