Predicting electronic structure properties of transition metal complexes with neural networks

by Janet, Jon Paul, Kulik, Heather Janine
Published 2021

Resolving Transition Metal Chemical Space: Feature Selection for Machine Learning and Structure-Property Relationships

by Janet, Jon Paul, Kulik, Heather J.
Published 2020

Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost

by Bajaj, Akash, Janet, Jon Paul, Kulik, Heather Janine
Published 2019

Enumeration of de novo inorganic complexes for chemical discovery and machine learning

by Gugler, Stefan, Janet, Jon Paul, Kulik, Heather J.
Published 2020

Accelerating Chemical Discovery with Machine Learning: Simulated Evolution of Spin Crossover Complexes with an Artificial Neural Network

by Janet, Jon Paul, Chan, Lydia C., Kulik, Heather Janine
Published 2019

Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

by Janet, Jon Paul, Ramesh, Sahasrajit, Duan, Chenru, Kulik, Heather J.
Published 2021

Density functional theory for modelling large molecular adsorbate-surface interactions: a mini-review and worked example

by Janet, Jon Paul, Zhao, Qing, Ioannidis, Efthymios Ioannis, Kulik, Heather Janine
Published 2017

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

by Duan, Chenru, Janet, Jon Paul, Liu, Fang, Nandy, Aditya, Kulik, Heather Janine
Published 2020

Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

by Nandy, Aditya, Duan, Chenru, Janet, Jon Paul, Gugler, Stefan O, Kulik, Heather Janine
Published 2019

Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal-Oxo Intermediate Formation

by Nandy, Aditya, Zhu, Jiazhou, Janet, Jon Paul, Duan, Chenru, Getman, Rachel B., Kulik, Heather Janine
Published 2019

Leveraging Cheminformatics Strategies for Inorganic Discovery: Application to Redox Potential Design

by Janet, Jon Paul, Gani, Terry Zhi Hao, Steeves, Adam H., Ioannidis, Efthymios Ioannis, Kulik, Heather Janine
Published 2020

DesDesigning in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry

by Janet, Jon Paul, Liu, Fang, Nandy, Aditya, Duan, Chenru, Yang, Tzuhsiung, Lin, Sean, Kulik, Heather Janine
Published 2021

Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

by Taylor, Michael D., Yang, Tzuhsiung, Lin, Sean, Nandy, Aditya, Janet, Jon Paul, Duan, Chenru, Kulik, Heather Janine
Published 2020