Library of the 55 different classification and regression machine-learning algorithms used by the ensemble predictor SuperLearner (SL.library) in the CBDA 2.0 implementation. by Simeone Marino (81051)

2D UMAP visualization of embedded spectra and peptide vectors generated by SpeCollate. by Muhammad Usman Tariq (11022141)

Hierarchical Optimization on large models. by Nisha Ann Viswan (20371285)

Optimal 8-mer and 9-mer SARS-CoV-2 epitope identification. by Mariah Hassert (5746874)

Assessing binding site representation across dense arrays. by Virgile Andreani (17087764)

DataSheet1_Large-Scale Heterogeneous Computing for 3D Deterministic Particle Transport on Tianhe-2A Supercomputer.zip by Biao Li (36684)

“…We use OpenMP instructions to exploit the parallelism of threads based on Matrix 2000. The test results show that the optimization of applying OpenMP on particle transport algorithm modified by our method can get 11.3 times acceleration at most. …”

ECE6327_SmartGrid by Xingpeng Li (11825663)

Distribution of Bound Conformations in Conformational Ensembles for X‑ray Ligands Predicted by the ANI-2X Machine Learning Potential by Fengyang Han (14613218)

“…This information is useful to guide the construction of libraries for shape-based virtual screening and to improve the docking algorithm to efficiently sample bound conformations.…”

Distribution of Bound Conformations in Conformational Ensembles for X‑ray Ligands Predicted by the ANI-2X Machine Learning Potential by Fengyang Han (14613218)

“…This information is useful to guide the construction of libraries for shape-based virtual screening and to improve the docking algorithm to efficiently sample bound conformations.…”

Search for acetylcholinesterase inhibitors by computerized screening of approved drug compounds by T.A. Materova (22770138)

Otago's Network for Engagement and Research: Mapping Academic Expertise and Connections by Sander Zwanenburg (8552102)

“…<br></div><div><br></div><div>In the next stage of the project, we will develop further the data integration schemes, enhance our algorithm to infer expertise based on this data, and update the interactive visualisation to reflect these inferences. …”

An Ecological Benchmark of Photo Editing Software: A Comparative Analysis of Local vs. Cloud Workflows by Pierre-Alexis DELAROCHE (22092572)

“…Technical Architecture Overview Computational Environment Specifications Our experimental infrastructure leverages a heterogeneous multi-node computational topology encompassing three distinct hardware abstraction layers: Node Configuration Alpha (Intel-NVIDIA Heterogeneous Architecture) Processor: Intel Core i7-12700K (Alder Lake microarchitecture) - 12-core hybrid architecture (8 P-cores + 4 E-cores) - Base frequency: 3.6 GHz, Max turbo: 5.0 GHz - Cache hierarchy: 32KB L1I + 48KB L1D per P-core, 12MB L3 shared - Instruction set extensions: AVX2, AVX-512, SSE4.2 - Thermal design power: 125W (PL1), 190W (PL2) Memory Subsystem: 32GB DDR4-3200 JEDEC-compliant DIMM - Dual-channel configuration, ECC-disabled - Memory controller integrated within CPU die - Peak theoretical bandwidth: 51.2 GB/s GPU Accelerator: NVIDIA GeForce RTX 3070 (GA104 silicon) - CUDA compute capability: 8.6 - RT cores: 46 (2nd gen), Tensor cores: 184 (3rd gen) - Memory: 8GB GDDR6 @ 448 GB/s bandwidth - PCIe 4.0 x16 interface with GPU Direct RDMA support Node Configuration Beta (AMD Zen3+ Architecture) Processor: AMD Ryzen 7 5800X (Zen 3 microarchitecture) - 8-core monolithic design, simultaneous multithreading enabled - Base frequency: 3.8 GHz, Max boost: 4.7 GHz - Cache hierarchy: 32KB L1I + 32KB L1D per core, 32MB L3 shared - Infinity Fabric interconnect @ 1800 MHz - Thermal design power: 105W Memory Subsystem: 16GB DDR4-3600 overclocked configuration - Dual-channel with optimized subtimings (CL16-19-19-39) - Memory controller frequency: 1800 MHz (1:1 FCLK ratio) GPU Accelerator: NVIDIA GeForce GTX 1660 (TU116 silicon) - CUDA compute capability: 7.5 - Memory: 6GB GDDR5 @ 192 GB/s bandwidth - Turing shader architecture without RT/Tensor cores Node Configuration Gamma (Intel Raptor Lake High-Performance) Processor: Intel Core i9-13900K (Raptor Lake microarchitecture) - 24-core hybrid topology (8 P-cores + 16 E-cores) - P-core frequency: 3.0 GHz base, 5.8 GHz max turbo - E-core frequency: 2.2 GHz base, 4.3 GHz max turbo - Cache hierarchy: 36MB L3 shared, Intel Smart Cache technology - Thermal velocity boost with thermal monitoring Memory Subsystem: 64GB DDR5-5600 high-bandwidth configuration - Quad-channel topology with advanced error correction - Peak theoretical bandwidth: 89.6 GB/s GPU Accelerator: NVIDIA GeForce RTX 4080 (AD103 silicon) - Ada Lovelace architecture, CUDA compute capability: 8.9 - RT cores: 76 (3rd gen), Tensor cores: 304 (4th gen) - Memory: 16GB GDDR6X @ 716.8 GB/s bandwidth - PCIe 4.0 x16 with NVLink-ready topology Instrumentation and Telemetry Framework Power Consumption Monitoring Infrastructure Our energy profiling subsystem employs a multi-layered approach to capture granular power consumption metrics across the entire computational stack: Hardware Performance Counters (HPC): Intel RAPL (Running Average Power Limit) interface for CPU package power measurement with sub-millisecond resolution GPU Telemetry: NVIDIA Management Library (NVML) API for real-time GPU power draw monitoring via PCIe sideband signaling System-level PMU: Performance Monitoring Unit instrumentation leveraging MSR (Model Specific Register) access for architectural event sampling Network Interface Telemetry: SNMP-based monitoring of NIC power consumption during cloud upload/download phases Temporal Synchronization Protocol All measurement vectors utilize high-resolution performance counters (HPET) with nanosecond precision timestamps, synchronized via Network Time Protocol (NTP) to ensure temporal coherence across distributed measurement points. …”

Code by Baoqiang Chen (21099509)

“…</p><p><br></p><p dir="ltr">This architecture was implemented using the PyTorch library and trained using cross-entropy loss. The model was optimized to classify RNA sequences, achieving robust performance across multiple test sets.…”

Core data by Baoqiang Chen (21099509)

“…</p><p><br></p><p dir="ltr">This architecture was implemented using the PyTorch library and trained using cross-entropy loss. The model was optimized to classify RNA sequences, achieving robust performance across multiple test sets.…”

<b>AI for imaging plant stress in invasive species </b>(dataset from the article https://doi.org/10.1093/aob/mcaf043) by Erola Fenollosa (20977421)

“…The described extracted features were used to predict leaf betalain content (µg per FW) using multiple machine learning regression algorithms (Linear regression, Ridge regression, Gradient boosting, Decision tree, Random forest and Support vector machine) using the <i>Scikit-learn</i> 1.2.1 library in Python (v.3.10.1) (list of hyperparameters used is given in <a href="#sup1" target="_blank">Supplementary Data S5</a>). …”