18 citations · 49 across the 7 of their papers we have counts for
9 papers
Unified all-atom molecule generation with neural fields
Matthieu Kirchmeyer, Pedro O. Pinheiro, Emma Willett +7
Generative models for structure-based drug design are often limited to a specific modality, restricting their broader applicability. To address this challenge, we introduce FuncBin…
Score-based 3D molecule generation with neural fields
Matthieu Kirchmeyer, Pedro O. Pinheiro, Saeed Saremi
We introduce a new representation for 3D molecules based on their continuous atomic density fields. Using this representation, we propose a new model based on walk-jump sampling fo…
Antibody DomainBed: Out-of-Distribution Generalization in Therapeutic Protein Design
Nataša Tagasovska, Ji Won Park, Matthieu Kirchmeyer +8
Machine learning (ML) has demonstrated significant promise in accelerating drug design. Active ML-guided optimization of therapeutic molecules typically relies on a surrogate model…
Continuous PDE Dynamics Forecasting with Implicit Neural Representations
Yuan Yin, Matthieu Kirchmeyer, Jean-Yves Franceschi +2
Effective data-driven PDE forecasting methods often rely on fixed spatial and / or temporal discretizations. This raises limitations in real-world applications like weather predict…
Diverse Weight Averaging for Out-of-Distribution Generalization
Alexandre Ramé, Matthieu Kirchmeyer, Thibaud Rahier +3
Standard neural networks struggle to generalize under distribution shifts in computer vision. Fortunately, combining multiple networks can consistently improve out-of-distribution…
Generalizing to New Physical Systems via Context-Informed Dynamics Model
Matthieu Kirchmeyer, Yuan Yin, Jérémie Donà +3
Data-driven approaches to modeling physical systems fail to generalize to unseen systems that share the same general dynamics with the learning domain, but correspond to different…
Mapping conditional distributions for domain adaptation under generalized target shift
Matthieu Kirchmeyer, Alain Rakotomamonjy, Emmanuel de Bezenac +1
We consider the problem of unsupervised domain adaptation (UDA) between a source and a target domain under conditional and label shift a.k.a Generalized Target Shift (GeTarS). Unli…
Unsupervised domain adaptation with non-stochastic missing data
Matthieu Kirchmeyer, Patrick Gallinari, Alain Rakotomamonjy +1
We consider unsupervised domain adaptation (UDA) for classification problems in the presence of missing data in the unlabelled target domain. More precisely, motivated by practical…
Benchmarking Regression Methods: A comparison with CGAN
Karan Aggarwal, Matthieu Kirchmeyer, Pranjul Yadav +2
In recent years, impressive progress has been made in the design of implicit probabilistic models via Generative Adversarial Networks (GAN) and its extension, the Conditional GAN (…