activity
20202024
most citedMatterGen: a generative model for inorganic materials design

71 citations · 163 across the 15 of their papers we have counts for

collaborators

15 papers

cs.LG2024

DAGnosis: Localized Identification of Data Inconsistencies using Structures

Nicolas Huynh, Jeroen Berrevoets, Nabeel Seedat +3

Identification and appropriate handling of inconsistencies in data at deployment time is crucial to reliably use machine learning models. While recent data-centric methods are able…

cs.LG2024★ 1 cited

Time Series Diffusion in the Frequency Domain

Jonathan Crabbé, Nicolas Huynh, Jan Stanczuk +1

Fourier analysis has been an instrumental tool in the development of signal processing. This leads us to wonder whether this framework could similarly benefit generative modelling.…

cond-mat.mtrl-sci2024★ 71 cited

MatterGen: a generative model for inorganic materials design

Claudio Zeni, Robert Pinsler, Daniel Zügner +18

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative mo…

cs.LG2023★ 3 cited

Evaluating the Robustness of Interpretability Methods through Explanation Invariance and Equivariance

Jonathan Crabbé, Mihaela van der Schaar

Interpretability methods are valuable only if their explanations faithfully describe the explained model. In this work, we consider neural networks whose predictions are invariant…

cs.LG2023★ 3 cited

TANGOS: Regularizing Tabular Neural Networks through Gradient Orthogonalization and Specialization

Alan Jeffares, Tennison Liu, Jonathan Crabbé +2

Despite their success with unstructured data, deep neural networks are not yet a panacea for structured tabular data. In the tabular domain, their efficiency crucially relies on va…

cs.LG2023★ 4 cited

Joint Training of Deep Ensembles Fails Due to Learner Collusion

Alan Jeffares, Tennison Liu, Jonathan Crabbé +1

Ensembles of machine learning models have been well established as a powerful method of improving performance over a single model. Traditionally, ensembling algorithms train their…

cs.LG2022★ 6 cited

Data-IQ: Characterizing subgroups with heterogeneous outcomes in tabular data

Nabeel Seedat, Jonathan Crabbé, Ioana Bica +1

High model performance, on average, can hide that models may systematically underperform on subgroups of the data. We consider the tabular setting, which surfaces the unique issue…

cs.LG2022★ 16 cited

Concept Activation Regions: A Generalized Framework For Concept-Based Explanations

Jonathan Crabbé, Mihaela van der Schaar

Concept-based explanations permit to understand the predictions of a deep neural network (DNN) through the lens of concepts specified by users. Existing methods assume that the exa…

cs.LG2022

What is Flagged in Uncertainty Quantification? Latent Density Models for Uncertainty Categorization

Hao Sun, Boris van Breugel, Jonathan Crabbe +2

Uncertainty Quantification (UQ) is essential for creating trustworthy machine learning models. Recent years have seen a steep rise in UQ methods that can flag suspicious examples,…

cs.LG2022★ 6 cited

Benchmarking Heterogeneous Treatment Effect Models through the Lens of Interpretability

Jonathan Crabbé, Alicia Curth, Ioana Bica +1

Estimating personalized effects of treatments is a complex, yet pervasive problem. To tackle it, recent developments in the machine learning (ML) literature on heterogeneous treatm…

cs.LG2022★ 5 cited

Label-Free Explainability for Unsupervised Models

Jonathan Crabbé, Mihaela van der Schaar

Unsupervised black-box models are challenging to interpret. Indeed, most existing explainability methods require labels to select which component(s) of the black-box's output to in…

cs.LG2022★ 2 cited

Data-SUITE: Data-centric identification of in-distribution incongruous examples

Nabeel Seedat, Jonathan Crabbé, Mihaela van der Schaar

Systematic quantification of data quality is critical for consistent model performance. Prior works have focused on out-of-distribution data. Instead, we tackle an understudied yet…

cs.LG2021★ 9 cited

Explaining Latent Representations with a Corpus of Examples

Jonathan Crabbé, Zhaozhi Qian, Fergus Imrie +1

Modern machine learning models are complicated. Most of them rely on convoluted latent representations of their input to issue a prediction. To achieve greater transparency than a…

cs.LG2021★ 26 cited

Explaining Time Series Predictions with Dynamic Masks

Jonathan Crabbé, Mihaela van der Schaar

How can we explain the predictions of a machine learning model? When the data is structured as a multivariate time series, this question induces additional difficulties such as the…

cs.LG2020★ 11 cited

Learning outside the Black-Box: The pursuit of interpretable models

Jonathan Crabbé, Yao Zhang, William Zame +1

Machine Learning has proved its ability to produce accurate models but the deployment of these models outside the machine learning community has been hindered by the difficulties o…