Demonstration venue · read-only. Every page can be browsed; the buttons that would change it are switched off. Create an account to run TaxoReview on your own data. A simulation from public publication records: the people listed were not invited and did not agree to review.
? Tutorial for this page

Luigi Bonati

dblp:318/4437 · DBLP profile ↗
← Back
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.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Computational science and engineering · 100%

Topics — the 4 heaviest of 5, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Computational science and engineering › model simulation
atomistic simulation
0.712023
Transfer learning for atomistic simulations using GNNs and kernel mean embeddings · NeurIPS 2023
Computational science and engineering
computational chemistry
0.712023
Transfer learning for atomistic simulations using GNNs and kernel mean embeddings · NeurIPS 2023
Computational science and engineering › model simulation › atomistic simulation
machine learning interatomic potential
0.712023
Transfer learning for atomistic simulations using GNNs and kernel mean embeddings · NeurIPS 2023
Computational science and engineering › computational chemistry
potential energy surface
0.712023
Transfer learning for atomistic simulations using GNNs and kernel mean embeddings · NeurIPS 2023

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

ridge regression · 0.7kernel mean embedding · 0.7graph neural network · 0.7fine-tuning · 0.7
YearPublicationVenuePosition
2023 Transfer learning for atomistic simulations using GNNs and kernel mean embeddings
abstract
Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations. However, accurate models require large training datasets, while generating reference calculations is computationally demanding. To bypass this difficulty, we propose a transfer learning algorithm that leverages the ability of graph neural networks (GNNs) to represent chemical environments together with kernel mean embeddings. We extract a feature map from GNNs pre-trained on the OC20 dataset and use it to learn the potential energy surface from system-specific datasets of catalytic processes. Our method is further enhanced by incorporating into the kernel the chemical species information, resulting in improved performance and interpretability. We test our approach on a series of realistic datasets of increasing complexity, showing excellent generalization and transferability performance, and improving on methods that rely on GNNs or ridge regression alone, as well as similar fine-tuning approaches.
John Isak Texas Falk, Luigi Bonati, Pietro Novelli, Michele Parrinello, Massimiliano Pontil
NeurIPS2