2.2k citations · 5.4k across the 32 of their papers we have counts for
37 papers
The Open DAC 2025 Dataset for Sorbent Discovery in Direct Air Capture
Anuroop Sriram, Logan M. Brabson, Xiaohan Yu +12
Identifying useful sorbent materials for direct air capture (DAC) from humid air remains a challenge. We present the Open DAC 2025 (ODAC25) dataset, a significant expansion and imp…
Open Molecular Crystals 2025 (OMC25) Dataset and Models
Vahe Gharakhanyan, Luis Barroso-Luque, Yi Yang +16
The development of accurate and efficient machine learning models for predicting the structure and properties of molecular crystals has been hindered by the scarcity of publicly av…
FastCSP: Accelerated Molecular Crystal Structure Prediction with Universal Model for Atoms
Vahe Gharakhanyan, Yi Yang, Luis Barroso-Luque +24
Molecular crystal structure prediction (CSP) is essential for applications in pharmaceuticals and organic electronics. However, CSP remains challenging and computationally intensiv…
UMA: A Family of Universal Models for Atoms
Brandon M. Wood, Misko Dzamba, Xiang Fu +15
The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science includi…
Adjoint Sampling: Highly Scalable Diffusion Samplers via Adjoint Matching
Aaron Havens, Benjamin Kurt Miller, Bing Yan +10
We introduce Adjoint Sampling, a highly scalable and efficient algorithm for learning diffusion processes that sample from unnormalized densities, or energy functions. It is the fi…
All-atom Diffusion Transformers: Unified generative modelling of molecules and materials
Chaitanya K. Joshi, Xiang Fu, Yi-Lun Liao +4
Diffusion models are the standard toolkit for generative modelling of 3D atomic systems. However, for different types of atomic systems -- such as molecules and materials -- the ge…
Flow Matching with General Discrete Paths: A Kinetic-Optimal Perspective
Neta Shaul, Itai Gat, Marton Havasi +6
The design space of discrete-space diffusion or flow generative models are significantly less well-understood than their continuous-space counterparts, with many works focusing onl…
FlowLLM: Flow Matching for Material Generation with Large Language Models as Base Distributions
Anuroop Sriram, Benjamin Kurt Miller, Ricky T. Q. Chen +1
Material discovery is a critical area of research with the potential to revolutionize various fields, including carbon capture, renewable energy, and electronics. However, the imme…
Distribution Learning for Molecular Regression
Nima Shoghi, Pooya Shoghi, Anuroop Sriram +1
Using "soft" targets to improve model performance has been shown to be effective in classification settings, but the usage of soft targets for regression is a much less studied top…
FlowMM: Generating Materials with Riemannian Flow Matching
Benjamin Kurt Miller, Ricky T. Q. Chen, Anuroop Sriram +1
Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrang…
Fine-Tuned Language Models Generate Stable Inorganic Materials as Text
Nate Gruver, Anuroop Sriram, Andrea Madotto +3
We propose fine-tuning large language models for generation of stable materials. While unorthodox, fine-tuning large language models on text-encoded atomistic data is simple to imp…
The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture
Anuroop Sriram, Sihoon Choi, Xiaohan Yu +6
New methods for carbon dioxide removal are urgently needed to combat global climate change. Direct air capture (DAC) is an emerging technology to capture carbon dioxide directly fr…
Wav2Vec-Aug: Improved self-supervised training with limited data
Anuroop Sriram, Michael Auli, Alexei Baevski
Self-supervised learning (SSL) of speech representations has received much attention over the last few years but most work has focused on languages and domains with an abundance of…
Spherical Channels for Modeling Atomic Interactions
C. Lawrence Zitnick, Abhishek Das, Adeesh Kolluru +5
Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems,…
The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts
Richard Tran, Janice Lan, Muhammed Shuaibi +14
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. One class of materials…
GemNet-OC: Developing Graph Neural Networks for Large and Diverse Molecular Simulation Datasets
Johannes Gasteiger, Muhammed Shuaibi, Anuroop Sriram +4
Recent years have seen the advent of molecular simulation datasets that are orders of magnitude larger and more diverse. These new datasets differ substantially in four aspects of…
Towards Training Billion Parameter Graph Neural Networks for Atomic Simulations
Anuroop Sriram, Abhishek Das, Brandon M. Wood +2
Recent progress in Graph Neural Networks (GNNs) for modeling atomic simulations has the potential to revolutionize catalyst discovery, which is a key step in making progress toward…
Rotation Invariant Graph Neural Networks using Spin Convolutions
Muhammed Shuaibi, Adeesh Kolluru, Abhishek Das +4
Progress towards the energy breakthroughs needed to combat climate change can be significantly accelerated through the efficient simulation of atomic systems. Simulation techniques…
Robust wav2vec 2.0: Analyzing Domain Shift in Self-Supervised Pre-Training
Wei-Ning Hsu, Anuroop Sriram, Alexei Baevski +8
Self-supervised learning of speech representations has been a very active research area but most work is focused on a single domain such as read audio books for which there exist l…
ForceNet: A Graph Neural Network for Large-Scale Quantum Calculations
Weihua Hu, Muhammed Shuaibi, Abhishek Das +5
With massive amounts of atomic simulation data available, there is a huge opportunity to develop fast and accurate machine learning models to approximate expensive physics-based ca…
COVID-19 Prognosis via Self-Supervised Representation Learning and Multi-Image Prediction
Anuroop Sriram, Matthew Muckley, Koustuv Sinha +7
The rapid spread of COVID-19 cases in recent months has strained hospital resources, making rapid and accurate triage of patients presenting to emergency departments a necessity. M…
MLS: A Large-Scale Multilingual Dataset for Speech Research
Vineel Pratap, Qiantong Xu, Anuroop Sriram +2
This paper introduces Multilingual LibriSpeech (MLS) dataset, a large multilingual corpus suitable for speech research. The dataset is derived from read audiobooks from LibriVox an…
Results of the 2020 fastMRI Challenge for Machine Learning MR Image Reconstruction
Matthew J. Muckley, Bruno Riemenschneider, Alireza Radmanesh +20
Accelerating MRI scans is one of the principal outstanding problems in the MRI research community. Towards this goal, we hosted the second fastMRI competition targeted towards reco…
An Introduction to Electrocatalyst Design using Machine Learning for Renewable Energy Storage
C. Lawrence Zitnick, Lowik Chanussot, Abhishek Das +14
Scalable and cost-effective solutions to renewable energy storage are essential to addressing the world's rising energy needs while reducing climate change. As we increase our reli…