Cecilia Clementi

Rice University

United States

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Articles (15)

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2025

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2025

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2025

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2023

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2023

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2022

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2022

Collaborators (5)

Dinler Antunes

Assistant Professor of Computational Biology

University of Houston

UNITED STATES

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Lydia Kavraki

Noah Harding Professor of Computer Science

Rice University

UNITED STATES

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Didier Devaurs

Lecturer

University Of Strathclyde

UNITED KINGDOM

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Patrick Bryant

Assistant Professor

DKMS Life Science Lab

SWEDEN

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Michael Gastegger

GERMANY

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Cecilia Clementi

Research Interests

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Articles (15)

Scalable emulation of protein equilibrium ensembles with generative deep learning

Operator forces for coarse-grained molecular dynamics

Lattice-Matched Heterogeneous Nucleation Eliminates Defective Buried Interfaces in Halide Perovskites

Structure prediction of protein-ligand complexes from sequence information with Umol

Accurate nuclear quantum statistics on machine-learned classical effective potentials

EnGens: a computational framework for generation and analysis of representative protein conformational ensembles

Multibody Terms in Protein Coarse-Grained Models: A Top-Down Perspective

Machine learning coarse-grained potentials of protein thermodynamics

Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics

Statistically Optimal Force Aggregation for Coarse-Graining Molecular Dynamics

Machine learned coarse-grained protein force-fields: Are we there yet?

Slicing and Dicing: Optimal Coarse-Grained Representation to Preserve Molecular Kinetics

Flow-Matching: Efficient Coarse-Graining of Molecular Dynamics without Forces

Skipping the Replica Exchange Ladder with Normalizing Flows

Deep learning to decompose macromolecules into independent Markovian domains

Collaborators (5)

Dinler Antunes

Lydia Kavraki

Didier Devaurs

Patrick Bryant

Michael Gastegger

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