Highlights Keywords Computational Chemistry, Drug Discovery, High-Performance Computing, Biophysics, Quantum Mechanics, Deep Learning Technologies used GNN, Machine Learning (Random Forest, Kernel Ridge Regression), GPU, Python, bigDFT, SLEPc, FRASE Challenge Computational materials science and biomolecular simulations face a major bottleneck in solving large-scale sparse eigenproblems efficiently. Traditional DFT-based quantum simulations are computationally demanding, especially for biological systems, often requiring thousands of different DFT calculations to achieve statistical significance. Simulating protein-protein and protein-ligand interactions at quantum accuracy … Continue reading Success Story: LimitX