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Juan Carrasquilla

dblp:272/5324 · also Juan Felipe Carrasquilla · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2023
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Artificial intelligence and machine learning · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Artificial intelligence
1 paper
Optimization for machine learning · 100%
Interdisciplinary, comprehensive, and emerging computing
1 paper
Computational science and engineering · 100%

Topics — the 3 heaviest of 3, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Optimization for machine learning
gradient flow
0.712023
Wasserstein Quantum Monte Carlo: A Novel Approach for Solving the Quantum Many-Body Schrödinger Equation · NeurIPS 2023
Machine learning › Optimization for machine learning › gradient flow
wasserstein gradient flow
0.712023
Wasserstein Quantum Monte Carlo: A Novel Approach for Solving the Quantum Many-Body Schrödinger Equation · NeurIPS 2023
Computational science and engineering › computational chemistry
quantum chemistry
0.712023
Wasserstein Quantum Monte Carlo: A Novel Approach for Solving the Quantum Many-Body Schrödinger Equation · NeurIPS 2023

Methods — techniques the papers use, named apart from their topics

natural gradient · 1.3fisher-rao metric · 1.3
YearPublicationVenuePosition
2023 Wasserstein Quantum Monte Carlo: A Novel Approach for Solving the Quantum Many-Body Schrödinger Equation
abstract
Solving the quantum many-body Schrödinger equation is a fundamental and challenging problem in the fields of quantum physics, quantum chemistry, and material sciences. One of the common computational approaches to this problem is Quantum Variational Monte Carlo (QVMC), in which ground-state solutions are obtained by minimizing the energy of the system within a restricted family of parameterized wave functions. Deep learning methods partially address the limitations of traditional QVMC by representing a rich family of wave functions in terms of neural networks. However, the optimization objective in QVMC remains notoriously hard to minimize and requires second-order optimization methods such as natural gradient. In this paper, we first reformulate energy functional minimization in the space of Born distributions corresponding to particle-permutation (anti-)symmetric wave functions, rather than the space of wave functions. We then interpret QVMC as the Fisher--Rao gradient flow in this distributional space, followed by a projection step onto the variational manifold. This perspective provides us with a principled framework to derive new QMC algorithms, by endowing the distributional space with better metrics, and following the projected gradient flow induced by those metrics. More specifically, we propose "Wasserstein Quantum Monte Carlo" (WQMC), which uses the gradient flow induced by the Wasserstein metric, rather than the Fisher--Rao metric, and corresponds to *transporting* the probability mass, rather than *teleporting* it. We demonstrate empirically that the dynamics of WQMC results in faster convergence to the ground state of molecular systems.
Kirill Neklyudov, Jannes Nys, Luca A. Thiede, Juan Carrasquilla, Max Welling, Alireza Makhzani
NeurIPS4