Nianlong Zou

dblp:372/2910 · DBLP profile ↗
← Back
1ranked-venue papers
0as first author
1since 2021 · last 2024
—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.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Computational science and engineering · 100%
Artificial intelligence
1 paper
Deep learning architectures and training · 50% Optimization for machine learning · 50%

Topics — the 5 heaviest of 5, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Deep learning architectures and training › equilibrium models
deep equilibrium model
0.812024
Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models · NeurIPS 2024
Machine learning › Optimization for machine learning
fixed-point iteration
0.812024
Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models · NeurIPS 2024
Computational science and engineering › scientific machine learning
hamiltonian prediction
0.812024
Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models · NeurIPS 2024
Computational science and engineering › computational chemistry
quantum chemistry
0.812024
Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models · NeurIPS 2024
Computational science and engineering › computational chemistry › electronic structure calculation
density functional theory
0.212024
Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models · NeurIPS 2024

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

fixed-point iteration · 1.5deep equilibrium model · 1.5
YearPublicationVenuePosition
2024 Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models
abstract
In this study, we introduce a unified neural network architecture, the Deep Equilibrium Density Functional Theory Hamiltonian (DEQH) model, which incorporates Deep Equilibrium Models (DEQs) for predicting Density Functional Theory (DFT) Hamiltonians. The DEQH model inherently captures the self-consistency nature of Hamiltonian, a critical aspect often overlooked by traditional machine learning approaches for Hamiltonian prediction. By employing DEQ within our model architecture, we circumvent the need for DFT calculations during the training phase to introduce the Hamiltonian's self-consistency, thus addressing computational bottlenecks associated with large or complex systems. We propose a versatile framework that combines DEQ with off-the-shelf machine learning models for predicting Hamiltonians. When benchmarked on the MD17 and QH9 datasets, DEQHNet, an instantiation of the DEQH framework, has demonstrated a significant improvement in prediction accuracy. Beyond a predictor, the DEQH model is a Hamiltonian solver, in the sense that it uses the fixed-point solving capability of the deep equilibrium model to iteratively solve for the Hamiltonian. Ablation studies of DEQHNet further elucidate the network's effectiveness, offering insights into the potential of DEQ-integrated networks for Hamiltonian learning. We open source our implementation at https://github.com/Zun-Wang/DEQHNet.
Zun Wang 0006, Chang Liu 0030, Nianlong Zou, Xinran Wei, Lijun Wu 0003, Bin Shao 0002
NeurIPS3