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Dominique Beaini

Membre industriel associé
Professeur associé, Université de Montréal, Département d'informatique et de recherche opérationnelle
Chef de la recherche graphique, Valence Discovery
Sujets de recherche
Apprentissage multimodal
Apprentissage sur graphes
Modélisation moléculaire
Réseaux de neurones en graphes
Google Scholar
LinkedIn
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Biographie

Je suis actuellement chef d’équipe de l’unité de recherche de Valence Discovery, l’une des principales entreprises dans le domaine de l’apprentissage automatique appliqué à la découverte de médicaments, et professeur associé au Département d’informatique et de recherche opérationnelle (DIRO) de l’Université de Montréal. Mon objectif est d’amener l’apprentissage automatique vers une meilleure compréhension des molécules et de leurs interactions avec la biologie humaine. Je suis titulaire d’un doctorat de Polytechnique Montréal; mes recherches antérieures portaient sur la robotique et la vision par ordinateur.

Mes intérêts de recherche sont les réseaux neuronaux de graphes, l’apprentissage autosupervisé, la mécanique quantique, la découverte de médicaments, la vision par ordinateur et la robotique.

Étudiants actuels

Majdi Hassan
Maîtrise recherche - UdeM
Co-superviseur⋅e :
Kirill Neklyudov
Site web
Github
Google Scholar
Ethan Kreuzer
Maîtrise recherche - UdeM
Jungyoon Lee
Maîtrise recherche - UdeM

Publications

Molphenix: A Multimodal Foundation Model for PhenoMolecular Retrieval
Philip Fradkin
Puria Azadi Moghadam
Karush Suri
Frederik Wenkel
Maciej Sypetkowski
Dominique Beaini
Predicting molecular impact on cellular function is a core challenge in therapeutic design. Phenomic experiments, designed to capture cellu… (voir plus)lar morphology, utilize microscopy based techniques and demonstrate a high throughput solution for uncovering molecular impact on the cell. In this work, we learn a joint latent space between molecular structures and microscopy phenomic experiments, aligning paired samples with contrastive learning. Specifically, we study the problem of Contrastive PhenoMolecular Retrieval, which consists of zero-shot molecular structure identification conditioned on phenomic experiments. We assess challenges in multi-modal learning of phenomics and molecular modalities such as experimental batch effect, inactive molecule perturbations, and encoding perturbation concentration. We demonstrate improved multi-modal learner retrieval through (1) a uni-modal pre-trained phenomics model, (2) a novel inter sample similarity aware loss, and (3) models conditioned on a representation of molecular concentration. Following this recipe, we propose MolPhenix, a molecular phenomics model. MolPhenix leverages a pre-trained phenomics model to demonstrate significant performance gains across perturbation concentrations, molecular scaffolds, and activity thresholds. In particular, we demonstrate an 8.1
2024-11-02
NeurIPS.cc/2024/Workshop/FM4Science (présentation orale)
openreview.net
openreview.net
Molphenix: A Multimodal Foundation Model for PhenoMolecular Retrieval
Philip Fradkin
Puria Azadi Moghadam
Karush Suri
Frederik Wenkel
Maciej Sypetkowski
Dominique Beaini
Predicting molecular impact on cellular function is a core challenge in therapeutic design. Phenomic experiments, designed to capture cellu… (voir plus)lar morphology, utilize microscopy based techniques and demonstrate a high throughput solution for uncovering molecular impact on the cell. In this work, we learn a joint latent space between molecular structures and microscopy phenomic experiments, aligning paired samples with contrastive learning. Specifically, we study the problem of Contrastive PhenoMolecular Retrieval, which consists of zero-shot molecular structure identification conditioned on phenomic experiments. We assess challenges in multi-modal learning of phenomics and molecular modalities such as experimental batch effect, inactive molecule perturbations, and encoding perturbation concentration. We demonstrate improved multi-modal learner retrieval through (1) a uni-modal pre-trained phenomics model, (2) a novel inter sample similarity aware loss, and (3) models conditioned on a representation of molecular concentration. Following this recipe, we propose MolPhenix, a molecular phenomics model. MolPhenix leverages a pre-trained phenomics model to demonstrate significant performance gains across perturbation concentrations, molecular scaffolds, and activity thresholds. In particular, we demonstrate an 8.1
2024-10-13
NeurIPS.cc/2024/Workshop/AIDrugX (poster)
openreview.net
openreview.net
ET-Flow: Equivariant Flow-Matching for Molecular Conformer Generation
Majdi Hassan
Nikhil Shenoy
Jungyoon Lee
Hannes Stärk
Stephan Thaler
Dominique Beaini
Predicting low-energy molecular conformations given a molecular graph is an important but challenging task in computational drug discovery.… (voir plus) Existing state- of-the-art approaches either resort to large scale transformer-based models that diffuse over conformer fields, or use computationally expensive methods to gen- erate initial structures and diffuse over torsion angles. In this work, we introduce Equivariant Transformer Flow (ET-Flow). We showcase that a well-designed flow matching approach with equivariance and harmonic prior alleviates the need for complex internal geometry calculations and large architectures, contrary to the prevailing methods in the field. Our approach results in a straightforward and scalable method that directly operates on all-atom coordinates with minimal assumptions. With the advantages of equivariance and flow matching, ET-Flow significantly increases the precision and physical validity of the generated con- formers, while being a lighter model and faster at inference. Code is available https://github.com/shenoynikhil/ETFlow.
2024-09-25
NeurIPS.cc/2024/Conference (poster)
openreview.net
openreview.net
How Molecules Impact Cells: Unlocking Contrastive PhenoMolecular Retrieval
Philip Fradkin
Puria Azadi Moghadam
Karush Suri
Frederik Wenkel
Ali Bashashati
Maciej Sypetkowski
Dominique Beaini
Predicting molecular impact on cellular function is a core challenge in therapeutic design. Phenomic experiments, designed to capture cellul… (voir plus)ar morphology, utilize microscopy based techniques and demonstrate a high throughput solution for uncovering molecular impact on the cell. In this work, we learn a joint latent space between molecular structures and microscopy phenomic experiments, aligning paired samples with contrastive learning. Specifically, we study the problem ofContrastive PhenoMolecular Retrieval, which consists of zero-shot molecular structure identification conditioned on phenomic experiments. We assess challenges in multi-modal learning of phenomics and molecular modalities such as experimental batch effect, inactive molecule perturbations, and encoding perturbation concentration. We demonstrate improved multi-modal learner retrieval through (1) a uni-modal pre-trained phenomics model, (2) a novel inter sample similarity aware loss, and (3) models conditioned on a representation of molecular concentration. Following this recipe, we propose MolPhenix, a molecular phenomics model. MolPhenix leverages a pre-trained phenomics model to demonstrate significant performance gains across perturbation concentrations, molecular scaffolds, and activity thresholds. In particular, we demonstrate an 8.1x improvement in zero shot molecular retrieval of active molecules over the previous state-of-the-art, reaching 77.33% in top-1% accuracy. These results open the door for machine learning to be applied in virtual phenomics screening, which can significantly benefit drug discovery applications.
2024-09-25
NeurIPS.cc/2024/Conference (poster)
doi.org
openreview.net
On the Scalability of GNNs for Molecular Graphs
Maciej Sypetkowski
Frederik Wenkel
Farimah Poursafaei
Nia Dickson
Karush Suri
Philip Fradkin
Dominique Beaini
Scaling deep learning models has been at the heart of recent revolutions in language modelling and image generation. Practitioners have obse… (voir plus)rved a strong relationship between model size, dataset size, and performance. However, structure-based architectures such as Graph Neural Networks (GNNs) are yet to show the benefits of scale mainly due to the lower efficiency of sparse operations, large data requirements, and lack of clarity about the effectiveness of various architectures. We address this drawback of GNNs by studying their scaling behavior. Specifically, we analyze message-passing networks, graph Transformers, and hybrid architectures on the largest public collection of 2D molecular graphs. For the first time, we observe that GNNs benefit tremendously from the increasing scale of depth, width, number of molecules, number of labels, and the diversity in the pretraining datasets, resulting in a 30.25% improvement when scaling to 1 billion parameters and 28.98% improvement when increasing size of dataset to eightfold. We further demonstrate strong finetuning scaling behavior on 38 tasks, outclassing previous large models. We hope that our work paves the way for an era where foundational GNNs drive pharmaceutical drug discovery.
2024-09-25
NeurIPS.cc/2024/Conference (poster)
doi.org
openreview.net
Graph Positional and Structural Encoder
Renming Liu
Semih Cantürk
Olivier Lapointe-Gagné
Vincent Létourneau
Guy Wolf
Dominique Beaini
Ladislav Rampášek
Positional and structural encodings (PSE) enable better identifiability of nodes within a graph, as in general graphs lack a canonical node … (voir plus)ordering. This renders PSEs essential tools for empowering modern GNNs, and in particular graph Transformers. However, designing PSEs that work optimally for a variety of graph prediction tasks is a challenging and unsolved problem. Here, we present the graph positional and structural encoder (GPSE), a first-ever attempt to train a graph encoder that captures rich PSE representations for augmenting any GNN. GPSE can effectively learn a common latent representation for multiple PSEs, and is highly transferable. The encoder trained on a particular graph dataset can be used effectively on datasets drawn from significantly different distributions and even modalities. We show that across a wide range of benchmarks, GPSE-enhanced models can significantly improve the performance in certain tasks, while performing on par with those that employ explicitly computed PSEs in other cases. Our results pave the way for the development of large pre-trained models for extracting graph positional and structural information and highlight their potential as a viable alternative to explicitly computed PSEs as well as to existing self-supervised pre-training approaches.
2024-07-08
Proceedings of the 41st International Conference on Machine Learning (publié)
doi.org
openreview.net
Equivariant Flow Matching for Molecular Conformer Generation
Majdi Hassan
Nikhil Shenoy
Jungyoon Lee
Hannes Stärk
Stephan Thaler
Dominique Beaini
2024-06-17
ICML.cc/2024/Workshop/ML4LMS (poster)
openreview.net
openreview.net
Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets
Dominique Beaini
Shenyang Huang
Joao Alex Cunha
Zhiyi Li
Gabriela Moisescu-Pareja
Oleksandr Dymov
Samuel Maddrell-Mander
Callum McLean
Frederik Wenkel
Luis Müller
Jama Hussein Mohamud
Ali Parviz
Michael Craig
Michał Koziarski
Jiarui Lu
Zhaocheng Zhu
Cristian Gabellini
Kerstin Klaser
Josef Dean
Cas Wognum … (voir 15 de plus)
Maciej Sypetkowski
Guillaume Rabusseau
Reihaneh Rabbany
Jian Tang
Christopher Morris
Ioannis Koutis
Mirco Ravanelli
Guy Wolf
Prudencio Tossou
Hadrien Mary
Therence Bois
Andrew William Fitzgibbon
Blazej Banaszewski
Chad Martin
Dominic Masters
Recently, pre-trained foundation models have enabled significant advancements in multiple fields. In molecular machine learning, however, wh… (voir plus)ere datasets are often hand-curated, and hence typically small, the lack of datasets with labeled features, and codebases to manage those datasets, has hindered the development of foundation models. In this work, we present seven novel datasets categorized by size into three distinct categories: ToyMix, LargeMix and UltraLarge. These datasets push the boundaries in both the scale and the diversity of supervised labels for molecular learning. They cover nearly 100 million molecules and over 3000 sparsely defined tasks, totaling more than 13 billion individual labels of both quantum and biological nature. In comparison, our datasets contain 300 times more data points than the widely used OGB-LSC PCQM4Mv2 dataset, and 13 times more than the quantum-only QM1B dataset. In addition, to support the development of foundational models based on our proposed datasets, we present the Graphium graph machine learning library which simplifies the process of building and training molecular machine learning models for multi-task and multi-level molecular datasets. Finally, we present a range of baseline results as a starting point of multi-task and multi-level training on these datasets. Empirically, we observe that performance on low-resource biological datasets show improvement by also training on large amounts of quantum data. This indicates that there may be potential in multi-task and multi-level training of a foundation model and fine-tuning it to resource-constrained downstream tasks. The Graphium library is publicly available on Github and the dataset links are available in Part 1 and Part 2.
2024-01-16
ICLR.cc/2024/Conference (poster)
doi.org
openreview.net
Latent Space Simulator for Unveiling Molecular Free Energy Landscapes and Predicting Transition Dynamics
Simon Dobers
Hannes Stärk
Xiang Fu
Dominique Beaini
Stephan Günnemann
Free Energy Surfaces (FES) and metastable transition rates are key elements in understanding the behavior of molecules within a system. Howe… (voir plus)ver, the typical approaches require computing force fields across billions of time steps in a molecular dynamics (MD) simulation, which is often considered intractable when dealing with large systems or databases. In this work, we propose LaMoDy, a latent-space MD simulator, to effectively tackle the intractability with around 20-fold speed improvements compared to classical MD. The model leverages a chirality-aware SE(3)-invariant encoder-decoder architecture to generate a latent space coupled with a recurrent neural network to run the time-wise dynamics. We show that LaMoDy effectively recovers realistic trajectories and FES more accurately and faster than existing methods while capturing their major dynamical and conformational properties. Furthermore, the proposed approach can generalize to molecules outside the training distribution.
2023-10-27
NeurIPS.cc/2023/Workshop/AI4Science (poster)
openreview.net
openreview.net
Role of Structural and Conformational Diversity for Machine Learning Potentials
Nikhil Shenoy
Prudencio Tossou
Emmanuel Noutahi
Hadrien Mary
Dominique Beaini
Jiarui Ding
In the field of Machine Learning Interatomic Potentials (MLIPs), understanding the intricate relationship between data biases, specifically … (voir plus)conformational and structural diversity, and model generalization is critical in improving the quality of Quantum Mechanics (QM) data generation efforts. We investigate these dynamics through two distinct experiments: a fixed budget one, where the dataset size remains constant, and a fixed molecular set one, which focuses on fixed structural diversity while varying conformational diversity. Our results reveal nuanced patterns in generalization metrics. Notably, for optimal structural and conformational generalization, a careful balance between structural and conformational diversity is required, but existing QM datasets do not meet that trade-off. Additionally, our results highlight the limitation of the MLIP models at generalizing beyond their training distribution, emphasizing the importance of defining applicability domain during model deployment. These findings provide valuable insights and guidelines for QM data generation efforts.
2023-10-27
NeurIPS.cc/2023/Workshop/AI4Science (présentation orale)
doi.org
openreview.net
GPS++: Reviving the Art of Message Passing for Molecular Property Prediction
Dominic Masters
Josef Dean
Kerstin Klaeser
Zhiyi Li
Samuel Maddrell-Mander
Adam Sanders
Hatem Helal
Deniz Beker
Andrew William Fitzgibbon
Shenyang Huang
Ladislav Rampášek
Dominique Beaini
2023-07-30
TMLR (accepté)
doi.org
openreview.net
Repurposing Density Functional Theory to Suit Deep Learning
Alexander Mathiasen
Hatem Helal
Paul Balanca
Kerstin Klaeser
Josef Dean
Carlo Luschi
Dominique Beaini
Andrew William Fitzgibbon
Dominic Masters
Density Functional Theory (DFT) accurately predicts the properties of molecules given their atom types and positions, and often serves as gr… (voir plus)ound truth for molecular property prediction tasks. Neural Networks (NN) are popular tools for such tasks and are trained on DFT datasets, with the aim to approximate DFT at a fraction of the computational cost. Research in other areas of machine learning has shown that generalisation performance of NNs tends to improve with increased dataset size, however, the computational cost of DFT limits the size of DFT datasets. We present PySCFIPU, a DFT library that allows us to iterate on both dataset generation and NN training. We create QM10X, a dataset with 100M conformers, in 13 hours, on which we subsequently train SchNet in 12 hours. We show that the predictions of SchNet improve solely by increasing training data without incorporating further inductive biases.
2023-07-28
ICML.cc/2023/Workshop/SynS_and_ML (publié)
openreview.net
openreview.net