Publications

ClimateSet: A Large-Scale Climate Model Dataset for Machine Learning
Julia Kaltenborn
Charlotte Emilie Elektra Lange
Venkatesh Ramesh
Philippe Brouillard
Yaniv Gurwicz
Chandni Nagda
Jakob Runge
Peer Nowack
David Rolnick
Climate models have been key for assessing the impact of climate change and simulating future climate scenarios. The machine learning (ML) c… (see more)ommunity has taken an increased interest in supporting climate scientists’ efforts on various tasks such as climate model emulation, downscaling, and prediction tasks. Many of those tasks have been addressed on datasets created with single climate models. However, both the climate science and ML communities have suggested that to address those tasks at scale, we need large, consistent, and ML-ready climate model datasets. Here, we introduce ClimateSet, a dataset containing the inputs and outputs of 36 climate models from the Input4MIPs and CMIP6 archives. In addition, we provide a modular dataset pipeline for retrieving and preprocessing additional climate models and scenarios. We showcase the potential of our dataset by using it as a benchmark for ML-based climate model emulation. We gain new insights about the performance and generalization capabilities of the different ML models by analyzing their performance across different climate models. Furthermore, the dataset can be used to train an ML emulator on several climate models instead of just one. Such a “super-emulator” can quickly project new climate change scenarios, complementing existing scenarios already provided to policymakers. We believe ClimateSet will create the basis needed for the ML community to tackle climate-related tasks at scale.
openreview.net
Evaluating Self-Supervised Learning for Molecular Graph Embeddings
Hanchen Wang
Jean Kaddour
Shengchao Liu
Jian Tang
Matt J. Kusner
Joan Lasenby
Qi Liu
Graph Self-Supervised Learning (GSSL) provides a robust pathway for acquiring embeddings without expert labelling, a capability that carries… (see more) profound implications for molecular graphs due to the staggering number of potential molecules and the high cost of obtaining labels. However, GSSL methods are designed not for optimisation within a specific domain but rather for transferability across a variety of downstream tasks. This broad applicability complicates their evaluation. Addressing this challenge, we present"Molecular Graph Representation Evaluation"(MOLGRAPHEVAL), generating detailed profiles of molecular graph embeddings with interpretable and diversified attributes. MOLGRAPHEVAL offers a suite of probing tasks grouped into three categories: (i) generic graph, (ii) molecular substructure, and (iii) embedding space properties. By leveraging MOLGRAPHEVAL to benchmark existing GSSL methods against both current downstream datasets and our suite of tasks, we uncover significant inconsistencies between inferences drawn solely from existing datasets and those derived from more nuanced probing. These findings suggest that current evaluation methodologies fail to capture the entirety of the landscape.
openreview.net
GEO-Bench: Toward Foundation Models for Earth Monitoring
Alexandre Lacoste
Nils Lehmann
Pau Rodriguez
Evan David Sherwin
Hannah Kerner
Björn Lütjens
Jeremy Andrew Irvin
David Dao
Hamed Alemohammad
Alexandre Drouin
Mehmet Gunturkun
Gabriel Huang
David Vazquez
Dava Newman
Yoshua Bengio
Stefano Ermon
Xiao Xiang Zhu
Recent progress in self-supervision has shown that pre-training large neural networks on vast amounts of unsupervised data can lead to subst… (see more)antial increases in generalization to downstream tasks. Such models, recently coined foundation models, have been transformational to the field of natural language processing. Variants have also been proposed for image data, but their applicability to remote sensing tasks is limited. To stimulate the development of foundation models for Earth monitoring, we propose a benchmark comprised of six classification and six segmentation tasks, which were carefully curated and adapted to be both relevant to the field and well-suited for model evaluation. We accompany this benchmark with a robust methodology for evaluating models and reporting aggregated results to enable a reliable assessment of progress. Finally, we report results for 20 baselines to gain information about the performance of existing models. We believe that this benchmark will be a driver of progress across a variety of Earth monitoring tasks.
openreview.net
Minigrid & Miniworld: Modular & Customizable Reinforcement Learning Environments for Goal-Oriented Tasks
Maxime Chevalier-Boisvert
Bolun Dai
Mark Towers
Rodrigo De Lazcano Perez-Vicente
Lucas Willems
Salem Lahlou
Suman Pal
Pablo Samuel Castro
J K Terry
We present the Minigrid and Miniworld libraries which provide a suite of goal-oriented 2D and 3D environments. The libraries were explicitly… (see more) created with a minimalistic design paradigm to allow users to rapidly develop new environments for a wide range of research-specific needs. As a result, both have received widescale adoption by the RL community, facilitating research in a wide range of areas. In this paper, we outline the design philosophy, environment details, and their world generation API. We also showcase the additional capabilities brought by the unified API between Minigrid and Miniworld through case studies on transfer learning (for both RL agents and humans) between the different observation spaces. The source code of Minigrid and Miniworld can be found at https://github.com/Farama-Foundation/Minigrid and https://github.com/Farama-Foundation/Miniworld along with their documentation at https://minigrid.farama.org/ and https://miniworld.farama.org/.
2023-09-25
NeurIPS.cc/2023/Track/Datasets_and_Benchmarks (poster)
doi.org
openreview.net
PUG: Photorealistic and Semantically Controllable Synthetic Data for Representation Learning
Florian Bordes
Shashank Shekhar
Mark Ibrahim
Diane Bouchacourt
Pascal Vincent
Ari S. Morcos
Synthetic image datasets offer unmatched advantages for designing and evaluating deep neural networks: they make it possible to (i) render a… (see more)s many data samples as needed, (ii) precisely control each scene and yield granular ground truth labels (and captions), (iii) precisely control distribution shifts between training and testing to isolate variables of interest for sound experimentation. Despite such promise, the use of synthetic image data is still limited -- and often played down -- mainly due to their lack of realism. Most works therefore rely on datasets of real images, which have often been scraped from public images on the internet, and may have issues with regards to privacy, bias, and copyright, while offering little control over how objects precisely appear. In this work, we present a path to democratize the use of photorealistic synthetic data: we develop a new generation of interactive environments for representation learning research, that offer both controllability and realism. We use the Unreal Engine, a powerful game engine well known in the entertainment industry, to produce PUG (Photorealistic Unreal Graphics) environments and datasets for representation learning. In this paper, we demonstrate the potential of PUG to enable more rigorous evaluations of vision models.
openreview.net
SatBird: a Dataset for Bird Species Distribution Modeling using Remote Sensing and Citizen Science Data
Mélisande Teng
Amna Elmustafa
Benjamin Akera
Yoshua Bengio
Hager Radi
Hugo Larochelle
David Rolnick
openreview.net
Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials
Shengchao Liu
weitao Du
Yanjing Li
Zhuoxinran Li
Zhiling Zheng
Chenru Duan
Zhi-Ming Ma
Omar M. Yaghi
Animashree Anandkumar
Christian Borgs
Jennifer T Chayes
Hongyu Guo
Jian Tang
Artificial intelligence for scientific discovery has recently generated significant interest within the machine learning and scientific comm… (see more)unities, particularly in the domains of chemistry, biology, and material discovery. For these scientific problems, molecules serve as the fundamental building blocks, and machine learning has emerged as a highly effective and powerful tool for modeling their geometric structures. Nevertheless, due to the rapidly evolving process of the field and the knowledge gap between science ({\eg}, physics, chemistry, \& biology) and machine learning communities, a benchmarking study on geometrical representation for such data has not been conducted. To address such an issue, in this paper, we first provide a unified view of the current symmetry-informed geometric methods, classifying them into three main categories: invariance, equivariance with spherical frame basis, and equivariance with vector frame basis. Then we propose a platform, coined Geom3D, which enables benchmarking the effectiveness of geometric strategies. Geom3D contains 16 advanced symmetry-informed geometric representation models and 14 geometric pretraining methods over 52 diverse tasks, including small molecules, proteins, and crystalline materials. We hope that Geom3D can, on the one hand, eliminate barriers for machine learning researchers interested in exploring scientific problems; and, on the other hand, provide valuable guidance for researchers in computational chemistry, structural biology, and materials science, aiding in the informed selection of representation techniques for specific applications. The source code is available on \href{https://github.com/chao1224/Geom3D}{the GitHub repository}.
openreview.net
Temporal Graph Benchmark for Machine Learning on Temporal Graphs
Shenyang Huang
Farimah Poursafaei
Jacob Danovitch
Matthias Fey
Weihua Hu
Emanuele Rossi
Jure Leskovec
Michael M. Bronstein
Guillaume Rabusseau
Reihaneh Rabbany
We present the Temporal Graph Benchmark (TGB), a collection of challenging and diverse benchmark datasets for realistic, reproducible, and r… (see more)obust evaluation of machine learning models on temporal graphs. TGB datasets are of large scale, spanning years in duration, incorporate both node and edge-level prediction tasks and cover a diverse set of domains including social, trade, transaction, and transportation networks. For both tasks, we design evaluation protocols based on realistic use-cases. We extensively benchmark each dataset and find that the performance of common models can vary drastically across datasets. In addition, on dynamic node property prediction tasks, we show that simple methods often achieve superior performance compared to existing temporal graph models. We believe that these findings open up opportunities for future research on temporal graphs. Finally, TGB provides an automated machine learning pipeline for reproducible and accessible temporal graph research, including data loading, experiment setup and performance evaluation. TGB will be maintained and updated on a regular basis and welcomes community feedback. TGB datasets, data loaders, example codes, evaluation setup, and leaderboards are publicly available at https://tgb.complexdatalab.com/.
openreview.net
Substituting Data Annotation with Balanced Updates and Collective Loss in Multi-label Text Classification
Muberra Ozmen
Joseph Cotnareanu
Mark Coates
Multi-label text classification (MLTC) is the task of assigning multiple labels to a given text, and has a wide range of application domains… (see more). Most existing approaches require an enormous amount of annotated data to learn a classifier and/or a set of well-defined constraints on the label space structure, such as hierarchical relations which may be complicated to provide as the number of labels increases. In this paper, we study the MLTC problem in annotation-free and scarce-annotation settings in which the magnitude of available supervision signals is linear to the number of labels. Our method follows three steps, (1) mapping input text into a set of preliminary label likelihoods by natural language inference using a pre-trained language model, (2) calculating a signed label dependency graph by label descriptions, and (3) updating the preliminary label likelihoods with message passing along the label dependency graph, driven with a collective loss function that injects the information of expected label frequency and average multi-label cardinality of predictions. The experiments show that the proposed framework achieves effective performance under low supervision settings with almost imperceptible computational and memory overheads added to the usage of pre-trained language model outperforming its initial performance by 70\% in terms of example-based F1 score.
2023-09-24
ArXiv (preprint)
doi.org
arxiv.org
Disorganized Communication and Social Dysfunction in Schizophrenia: Emerging Concepts and Methods
Emmanuel Olarewaju
Guillaume Dumas
L. Palaniyappan
2023-09-23
Current Psychiatry Reports (published)
doi.org
Autonomic nervous system modulation during self-induced non-ordinary states of consciousness
Victor Oswald
Audrey Vanhaudenhuyse
Jitka Annen
Charlotte Martial
Aminata Bicego
Floriane Rousseaux
Corine Sombrun
Yann Harel
Marie-Elisabeth Faymonville
Steven Laureys
Karim Jerbi
Olivia Gosseries
2023-09-22
Scientific Reports (published)
doi.org
Additive Decoders for Latent Variables Identification and Cartesian-Product Extrapolation
Sébastien Lachapelle
Divyat Mahajan
Ioannis Mitliagkas
Simon Lacoste-Julien
We tackle the problems of latent variables identification and "out-of-support'' image generation in representation learning. We show that bo… (see more)th are possible for a class of decoders that we call additive, which are reminiscent of decoders used for object-centric representation learning (OCRL) and well suited for images that can be decomposed as a sum of object-specific images. We provide conditions under which exactly solving the reconstruction problem using an additive decoder is guaranteed to identify the blocks of latent variables up to permutation and block-wise invertible transformations. This guarantee relies only on very weak assumptions about the distribution of the latent factors, which might present statistical dependencies and have an almost arbitrarily shaped support. Our result provides a new setting where nonlinear independent component analysis (ICA) is possible and adds to our theoretical understanding of OCRL methods. We also show theoretically that additive decoders can generate novel images by recombining observed factors of variations in novel ways, an ability we refer to as Cartesian-product extrapolation. We show empirically that additivity is crucial for both identifiability and extrapolation on simulated data.
openreview.net