1. A quantitative uncertainty metric controls error in neural network-driven chemical discovery. Issue 34 (17th July 2019) Authors: Janet, Jon Paul; Duan, Chenru; Yang, Tzuhsiung; Nandy, Aditya; Kulik, Heather J. Journal: Chemical science Issue: Volume 10:Issue 34(2019) Page Start: 7913 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discovery. (June 2022) Authors: Nandy, Aditya; Duan, Chenru; Kulik, Heather J Journal: Current opinion in chemical engineering Issue: Volume 36(2022) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost. Issue 17 (13th April 2022) Authors: Duan, Chenru; Chu, Daniel B. K.; Nandy, Aditya; Kulik, Heather J. Journal: Chemical science Issue: Volume 13:Issue 17(2022) Page Start: 4962 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Large-scale comparison of 3d and 4d transition metal complexes illuminates the reduced effect of exchange on second-row spin-state energetics. Issue 34 (21st August 2020) Authors: Nandy, Aditya; Chu, Daniel B. K.; Harper, Daniel R.; Duan, Chenru; Arunachalam, Naveen; Cytter, Yael; Kulik, Heather J. Journal: Physical chemistry chemical physics Issue: Volume 22:Issue 34(2020) Page Start: 19326 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Low-cost machine learning prediction of excited state properties of iridium-centered phosphors. Issue 6 (18th January 2023) Authors: Terrones, Gianmarco G.; Duan, Chenru; Nandy, Aditya; Kulik, Heather J. Journal: Chemical science Issue: Volume 14:Issue 6(2023) Page Start: 1419 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles. Issue 39 (13th September 2021) Authors: Duan, Chenru; Chen, Shuxin; Taylor, Michael G.; Liu, Fang; Kulik, Heather J. Journal: Chemical science Issue: Volume 12:Issue 39(2021) Page Start: 13021 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗