The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture

2 code implementations • 1 Nov 2023 • Anuroop Sriram, Sihoon Choi, Xiaohan Yu, Logan M. Brabson, Abhishek Das, Zachary Ulissi, Matt Uyttendaele, Andrew J. Medford, David S. Sholl

We also trained state-of-the-art ML models on this dataset to approximate calculations at the DFT level.