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Chemistry

High-Quality Experimental Chemistry Benchmarks

Produce a high-quality experimental dataset to validate molecular simulation techniques and transition to frictionless reproducibility.

Resources (2)

Roadmapping Report: Focused Research Organizations in Atomistic Simulation
Research and Reviews
Method and apparatus for quantum mechanical analysis of molecular systems
Whitepapers and Essays

R&D Gaps (1)

In-Silico Molecular Simulation Is Slow and Kludgy

Chemistry
In-silico molecular simulation has not received the necessary push, despite the promise of machine learning-based surrogate models. Moreover, advancements in quantum chemistry—both AI accelerated and quantum/ASIC-enabled—remain underexploited.
Chemistry
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