Chenru Duan
Authored:
(710b) Strategies and Software for Accelerating Inorganic Molecular Design
2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)
(699g) Accelerating Inorganic Discovery with Machine Learning and Automation
2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)
(162b) Exploiting Electronic Structure and Machine Learning Models for Discovery in Transition Metal Chemistry
2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)
(443e) Using Data Driven Models to Gain Insight on Spin- and Oxidation-State Dependent Behavior of Reaction Energetics for Light Alkane Oxidation
2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)
(246e) Machine Learning and Transition Metal Chemistry: Data-Driven Comparisons of First and Second Row Complexes
2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)
(729f) Multirefpredict: An Automated Workflow for Method Selection of First Principles Calculations on Transition Metal Chemistry
2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)
(427c) Breaking the Rules: Open Shell Systems Break Strong Scaling Relations and Allow Discovery of Materials with Improved Multiple Property Targeting
2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)
(285e) A Database with Automated Quantum Chemistry Calculations and Machine Learning for Functional Transition Metal Complex Discovery
2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)
(346m) Navigating Combinatorial Challenges in High-Throughput Transition Metal Complex Discovery
2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)
(106a) Molecular Design Blueprints: Catalysts and Principles from New Simulation and Machine Learning Tools
2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)
(477b) Leveraging Experimental Transition Metal Complex Information to Improve Generalizability of Machine Learning Models
2020 Virtual AIChE Annual Meeting (ISBN: 978-0-8169-1114-1)
(342al) Transforming Automated Quantum Chemistry Calculation Workflows with Machine Learning: Towards Faster and More Accurate Chemical Discovery
2021 Annual Meeting (ISBN: 978-0-8169-1116-5)
(118d) Semi-Supervised Learning Detects Safe Islands Where Density Functional Theory Is Applicable for Chemical Discovery
2021 Annual Meeting (ISBN: 978-0-8169-1116-5)
(4ef) Integrate Machine Learning in Automated Quantum Chemistry Calculation Workflows: Towards Faster and More Accurate Chemical Discovery
2021 Annual Meeting (ISBN: 978-0-8169-1116-5)
Associated proceedings:
2018 AIChE Annual Meeting
2019 AIChE Annual Meeting
2020 Virtual AIChE Annual Meeting
2021 Annual Meeting