13 citations · 18 across the 14 of their papers we have counts for
14 papers
Reaction-network reasoning with frontier models for experimentally confirmed catalyst-selectivity hypotheses
Sutanay Choudhury, Anwesha Banerjee, Udishnu Sanyal +7
Catalysts are essential for sustainable chemical manufacturing, yet discovering novel architectures remains a bottleneck dominated by trial-and-error experimentation and computatio…
QoSFlow: Ensuring Service Quality of Distributed Workflows Using Interpretable Sensitivity Models
Md Hasanur Rashid, Jesun Firoz, Nathan R. Tallent +3
With the increasing importance of distributed scientific workflows, there is a critical need to ensure Quality of Service (QoS) constraints, such as minimizing time or limiting exe…
Optimizing Data Distribution and Kernel Performance for Efficient Training of Chemistry Foundation Models: A Case Study with MACE
Jesun Firoz, Franco Pellegrini, Mario Geiger +17
Chemistry Foundation Models (CFMs) that leverage Graph Neural Networks (GNNs) operating on 3D molecular graph structures are becoming indispensable tools for computational chemists…
Final Report for CHESS: Cloud, High-Performance Computing, and Edge for Science and Security
Nathan Tallent, Jan Strube, Luanzheng Guo +9
Automating the theory-experiment cycle requires effective distributed workflows that utilize a computing continuum spanning lab instruments, edge sensors, computing resources at mu…
CXLMemUring: A Hardware Software Co-design Paradigm for Asynchronous and Flexible Parallel CXL Memory Pool Access
Yiwei Yang, Yusheng Zheng, Kexin Chu +3
CXL-attached memory lets servers add more memory while keeping the standard load/store programming model. The main drawback is latency. CXL memory accesses are too slow for normal…
Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry
Hatem Helal, Jesun Firoz, Jenna Bilbrey +5
Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitivel…