Publications associées à A smooth basis for atomistic machine learning

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New Results in Integer and Lattice Programming

Christoph Hunkenschröder

An integer program (IP) is a problem of the form

\min \{f(x) : \, Ax = b, \ l \leq x \leq u, \ x \in \Z^n\}

, where

A \in \Z^{m \times n}

b \in \Z^m

l,u \in \Z^n

, and

f: \Z^n \rightarrow \Z

is a separable convex objective function. The problem o ...

EPFL2020

A smooth basis for atomistic machine learning

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Chattez avec Graph Search

Efficient and insightful descriptors for representing molecular and material space

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

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Unified theory of atom-centered representations and message-passing machine-learning schemes

A Characterisation Of The Continuum Gaussian Free Field In Arbitrary Dimensions

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Physics-enhanced machine learning with symmetry-adapted and long-range representations

Reduction of the sign problem near T=0 in quantum Monte Carlo simulations

New Results in Integer and Lattice Programming

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Efficient and insightful descriptors for representing molecular and material space

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

Adaptive isogeometric methods with C-1 (truncated) hierarchical splines on planar multi-patch domains

Optimal radial basis for density-based atomic representations

Reduction of the sign problem near T=0 in quantum Monte Carlo simulations

New Results in Integer and Lattice Programming

Physics-enhanced machine learning with symmetry-adapted and long-range representations

A Characterisation Of The Continuum Gaussian Free Field In Arbitrary Dimensions

Unified theory of atom-centered representations and message-passing machine-learning schemes