Learning Protein Structure with a Differentiable Simulator

The Boltzmann distribution is a natural model for many systems, from brains to materials and biomolecules, but is often of limited utility for fitting data because Monte Carlo algorithms are unable simulate it in available time. This gap between the expressive capabilities and sampling practicalities of energy-based models is exemplified by the protein folding problem, since energy landscapes underlie contemporary knowledge of protein biophysics but computer simulations are often unable to fold all but the smallest proteins from first-principles... (read more)

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