Quantum Chemistry Research Repository

Access in-depth studies on molecular simulations, electronic structure theories, and quantum computational advancements

Research Articles

The Shape of Molecules: How Geometric Deep Learning is Revolutionizing Drug Discovery

Explore how geometric deep learning transforms molecular representation in drug discovery through 3D spatial analysis and AI-powered frameworks.

Thomas Carter
Oct 31, 2025

Beyond SMILES: How SELFIES is Teaching AI the Language of Molecules

Discover how SELFIES, a revolutionary molecular representation, is enabling AI to reliably design valid molecules for drug discovery and materials science.

Victoria Phillips
Oct 18, 2025

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