Types of training algorithms. by Caixia Yan (6647072)

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

“…We show that batched formation of the XC matrix from the density matrix yields the best performance for large (>O(103) basis functions), sparse systems such as glycine chains and water clusters. …”

EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit by Gonzalo Colmenarejo (650249)

“…Ertl’s algorithm is an approach to extract functional groups in arbitrary organic molecules that does not depend on predefined libraries of functional groups. …”

Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results by Se-Hee Jo (20554623)

“…A major challenge in bioprocess simulation is the lack of physical and chemical property databases for biochemicals. A Python-based algorithm was developed for estimating the nonrandom two-liquid (NRTL) model parameters of aqueous binary systems in a straightforward manner from simplified molecular-input line-entry specification (SMILES) strings of substances in a system. …”

Python-based Monte Carlo Simulation Tool by Yangfan Jiang (9372782)

Results of the application of different clustering algorithms to average functional connectivity from healthy subjects. by Francisco Páscoa dos Santos (16510676)

“…<p>A) Resulting cluster inertia from applying the k-means algorithm described in the methods to empirical averaged functional connectivity from healthy subjects, with different numbers of clusters. …”

FAR-1: A Fast Integer Reduction Algorithm Compared to Collatz and Half-Collatz by Faizan Ali (21689861)

Subjects:

An expectation-maximization algorithm for finding noninvadable stationary states. by Robert Marsland (8616483)

“…<i>(b)</i> Metabolic byproducts move the relevant unperturbed state from <b>R</b>⁰ (gray ‘x’) to (black ‘x’), which is itself a function of the current environmental conditions. …”

Pairs of features from the 36 features defining the leaf and their corresponding leaf classes. by Ali Ahmed (2567584)

Subjects:

Python implementation of the Trajectory Adaptive Multilevel Sampling algorithm for rare events and improvements by Pascal Wang (10130612)

“…<div>This directory contains Python 3 scripts implementing the Trajectory Adaptive Multilevel Sampling algorithm (TAMS), a variant of Adaptive Multilevel Splitting (AMS), for the study of rare events. …”

A Python Package for the Localization of Protein Modifications in Mass Spectrometry Data by Anthony S. Barente (14035175)

Subjects:

Binary leaf image rotated anti-clock wise from the origin degree to 40^<i>o</i>, 80^<i>o</i>, 120^<i>o</i>, and 160^<i>o</i> from left to ri... by Ali Ahmed (2567584)

Subjects:

Performance profiles of these algorithms on the basis of the number of function evaluations. by Xianfeng Ding (535904)

“…<p>Performance profiles of these algorithms on the basis of the number of function evaluations.…”

The schematic view of the Radial Basis Function (RBF) algorithm. by Mohsen Yoosefzadeh-Najafabadi (6917399)

“…<p>The schematic view of the Radial Basis Function (RBF) algorithm.</p>…”

DMTD algorithm. by Yunhu Huang (21402795)

“…On the basis of EITO_E, we propose EITO_P algorithm using the PPO algorithm to optimize multiple objectives by designing reinforcement learning strategies, rewards, and value functions. …”

Listed python codes of our algorithm with explanations (Python 3.9 recommended). by Takayuki Niizato (162226)

Cost functions implemented in Neuroptimus. by Máté Mohácsi (20469514)

Matlab code of a function used in S2 File. by Hiroko Kato Solvang (5718250)

Absorption Intensities of Organic Molecules from Electronic Structure Calculations versus Experiments: the Effect of Solvation, Method, Basis Set, and Transition Moment Gauge by Jorge C. Garcia-Alvarez (11934119)

Subjects:

Acc epoch loss curve of IPCA algorithm. by Lu Lin (201289)