Demo Data from VLDB 2026 / reviewers in the wild / expert
Luigi Bonati
dblp:318/4437
· DBLP profile ↗
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
| Topic | Weight | Papers | Last | Evidence papers |
|---|---|---|---|---|
Computational science and engineering › model simulation
atomistic simulation |
0.7 | 1 | 2023 | Transfer learning for atomistic simulations using GNNs and kernel mean embeddings · NeurIPS 2023 |
Computational science and engineering
computational chemistry |
0.7 | 1 | 2023 | 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 |
0.7 | 1 | 2023 | Transfer learning for atomistic simulations using GNNs and kernel mean embeddings · NeurIPS 2023 |
Computational science and engineering › computational chemistry
potential energy surface |
0.7 | 1 | 2023 | 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
| Year | Publication | Venue | Position |
|---|---|---|---|
| 2023 | Transfer learning for atomistic simulations using GNNs and kernel mean embeddingsabstractInteratomic 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 |
NeurIPS | 2 |