Folder with all data and algorithms by Jorge Servert Lerdo de Tejada (22290001)

Uncertainty Based Machine Learning-DFT Hybrid Framework for Accelerating Geometry Optimization by Akksay Singh (20176616)

“…Compared to previous active learning approaches, our algorithm adds two key features: a modified delta method incorporating force information to enhance efficiency in uncertainty estimation, and a quasi-Newton approach based upon a Hessian matrix calculated from the neural network; the later improving stability of optimization near critical points. …”

Phase stability at interfaces (dataset) by J Pitfield (21962924)

Subjects: “…DFT…”

Predicting Oxidation Potentials with DFT-Driven Machine Learning by Shweta Sharma (41033)

“…To further facilitate future development of ML models, we extensively tested various algorithms and conducted a thorough feature importance analysis. …”

Predicting Oxidation Potentials with DFT-Driven Machine Learning by Shweta Sharma (41033)

“…To further facilitate future development of ML models, we extensively tested various algorithms and conducted a thorough feature importance analysis. …”

Cell-TRACTR detects cells in the first frame at time t 0. Object queries predicted to be a “cell” are converted to track queries. For Track Group Denoising (TGD), random noise is a... by Owen M. O’Connor (11965460)

City driving speed query results. by Meilin Zhu (688698)

Cells are initially detected in frame t₀ and then tracked to frame t₁. Object queries are processed in the first layer of the decoder for object detection. In... by Owen M. O’Connor (11965460)

Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation Functional by Ryan Stocks (16867476)

“…In this work, we present a comparative study of four GPU-accelerated algorithms for evaluating the KS-DFT exchange–correlation (XC) potential with an atom-centered Gaussian basis. …”

Number of tweets collected per query and type. by Sylvia Iasulaitis (8301189)

Example illustrating how object and track queries interact using an attention map processed by Cell-TRACTR across two subsequent frames. The schematic displays the actual output al... by Owen M. O’Connor (11965460)

General Chemically Intuitive Atom- and Bond-Level DFT Descriptors for Machine Learning Approaches to Reaction Condition Prediction by Miguel Nouman (21557202)

Subjects:

General Chemically Intuitive Atom- and Bond-Level DFT Descriptors for Machine Learning Approaches to Reaction Condition Prediction by Miguel Nouman (21557202)

Subjects:

General Chemically Intuitive Atom- and Bond-Level DFT Descriptors for Machine Learning Approaches to Reaction Condition Prediction by Miguel Nouman (21557202)

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Performance of ENQUIRE’s gene normalization algorithm. by Luca Musella (19986312)

Example of a knowledge query. by Bei Li (90587)

Elements: Kingfisher: Storage Management for Data Federations (CSSI PI Meeting 2025) by Brian Bockelman (5128082)

Machine Learning Models for Efficient Property Prediction of ABX₃ Materials: A High-Throughput Approach by Soundous Touati (20282599)

Subjects:

Machine Learning Models for Efficient Property Prediction of ABX₃ Materials: A High-Throughput Approach by Soundous Touati (20282599)

Subjects:

Machine Learning Models for Efficient Property Prediction of ABX₃ Materials: A High-Throughput Approach by Soundous Touati (20282599)

Subjects: