3 code implementations • 6 Feb 2024 • Nate Gruver, Anuroop Sriram, Andrea Madotto, Andrew Gordon Wilson, C. Lawrence Zitnick, Zachary Ulissi
We propose fine-tuning large language models for generation of stable materials.
1 code implementation • 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.
2 code implementations • 29 Jun 2022 • C. Lawrence Zitnick, Abhishek Das, Adeesh Kolluru, Janice Lan, Muhammed Shuaibi, Anuroop Sriram, Zachary Ulissi, Brandon Wood
We propose the Spherical Channel Network (SCN) to model atomic energies and forces.
1 code implementation • 17 Jun 2022 • Richard Tran, Janice Lan, Muhammed Shuaibi, Brandon M. Wood, Siddharth Goyal, Abhishek Das, Javier Heras-Domingo, Adeesh Kolluru, Ammar Rizvi, Nima Shoghi, Anuroop Sriram, Felix Therrien, Jehad Abed, Oleksandr Voznyy, Edward H. Sargent, Zachary Ulissi, C. Lawrence Zitnick
The development of machine learning models for electrocatalysts requires a broad set of training data to enable their use across a wide variety of materials.
no code implementations • 2 May 2022 • Joseph Musielewicz, Xiaoxiao Wang, Tian Tian, Zachary Ulissi
Finally, we demonstrate a technique for leveraging the interactive functionality built in to VASP to efficiently compute single point calculations within our online active learning framework without the significant startup costs.
no code implementations • 6 Apr 2022 • Johannes Gasteiger, Muhammed Shuaibi, Anuroop Sriram, Stephan Günnemann, Zachary Ulissi, C. Lawrence Zitnick, Abhishek Das
This work investigates this question by first developing the GemNet-OC model based on the large Open Catalyst 2020 (OC20) dataset.
Ranked #1 on
Initial Structure to Relaxed Energy (IS2RE)
on OC20
1 code implementation • 17 Jun 2021 • Muhammed Shuaibi, Adeesh Kolluru, Abhishek Das, Aditya Grover, Anuroop Sriram, Zachary Ulissi, C. Lawrence Zitnick
We introduce a novel approach to modeling angular information between sets of neighboring atoms in a graph neural network.
Ranked #3 on
Initial Structure to Relaxed Energy (IS2RE)
on OC20
Graph Neural Network
Initial Structure to Relaxed Energy (IS2RE)
5 code implementations • 20 Oct 2020 • Lowik Chanussot, Abhishek Das, Siddharth Goyal, Thibaut Lavril, Muhammed Shuaibi, Morgane Riviere, Kevin Tran, Javier Heras-Domingo, Caleb Ho, Weihua Hu, Aini Palizhati, Anuroop Sriram, Brandon Wood, Junwoong Yoon, Devi Parikh, C. Lawrence Zitnick, Zachary Ulissi
Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuels synthesis, long-term energy storage, and renewable fertilizer production.
no code implementations • 14 Oct 2020 • C. Lawrence Zitnick, Lowik Chanussot, Abhishek Das, Siddharth Goyal, Javier Heras-Domingo, Caleb Ho, Weihua Hu, Thibaut Lavril, Aini Palizhati, Morgane Riviere, Muhammed Shuaibi, Anuroop Sriram, Kevin Tran, Brandon Wood, Junwoong Yoon, Devi Parikh, Zachary Ulissi
As we increase our reliance on renewable energy sources such as wind and solar, which produce intermittent power, storage is needed to transfer power from times of peak generation to peak demand.