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A general and efficient framework for atomistic machine learning

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A general and efficient framework for atomistic machine learning

Graph Chatbot

Chattez avec Graph Search

Bias free multiobjective active learning for materials design and discovery

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Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Iterative Unbiasing of Quasi-Equilibrium Sampling

Finite-temperature materials modeling from the quantum nuclei to the hot electron regime

Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

Deterministic and Statistical Approaches to Quantum Chemistry

Chemiscope: interactive structure-property explorer for materials and molecules

Bias free multiobjective active learning for materials design and discovery

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Efficient implementation of atom-density representations

Iterative Unbiasing of Quasi-Equilibrium Sampling

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Big-Data Science in Porous Materials: Materials Genomics and Machine Learning