Publications

GFlowNets for AI-Driven Scientific Discovery
Moksh Jain
Tristan Deleu
Jason Hartford
Cheng-Hao Liu
Alex Hernández-García
Yoshua Bengio
Tackling the most pressing problems for humanity, such as the climate crisis and the threat of global pandemics, requires accelerating the p… (see more)ace of scientific discovery. While science has traditionally relied on trial and error and even serendipity to a large extent, the last few decades have seen a surge of data-driven scientific discoveries. However, in order to truly leverage large-scale data sets and high-throughput experimental setups, machine learning methods will need to be further improved and better integrated in the scientific discovery pipeline. A key challenge for current machine learning methods in this context is the efficient exploration of very large search spaces, which requires techniques for estimating reducible (epistemic) uncertainty and generating sets of diverse and informative experiments to perform. This motivated a new probabilistic machine learning framework called GFlowNets, which can be applied in the modeling, hypotheses generation and experimental design stages of the experimental science loop. GFlowNets learn to sample from a distribution given indirectly by a reward function corresponding to an unnormalized probability, which enables sampling diverse, high-reward candidates. GFlowNets can also be used to form efficient and amortized Bayesian posterior estimators for causal models conditioned on the already acquired experimental data. Having such posterior models can then provide estimators of epistemic uncertainty and information gain that can drive an experimental design policy. Altogether, here we will argue that GFlowNets can become a valuable tool for AI-driven scientific discovery, especially in scenarios of very large candidate spaces where we have access to cheap but inaccurate measurements or to expensive but accurate measurements. This is a common setting in the context of drug and material discovery, which we use as examples throughout the paper.
2022-12-31
Digital Discovery (published)
doi.org
arxiv.org
GitHub Copilot AI pair programmer: Asset or Liability?
Arghavan Moradi Dakhel
Vahid Majdinasab
Amin Nikanjam
Foutse Khomh
Michel C. Desmarais
Z. Jiang
Automatic program synthesis is a long-lasting dream in software engineering. Recently, a promising Deep Learning (DL) based solution, called… (see more) Copilot, has been proposed by OpenAI and Microsoft as an industrial product. Although some studies evaluate the correctness of Copilot solutions and report its issues, more empirical evaluations are necessary to understand how developers can benefit from it effectively. In this paper, we study the capabilities of Copilot in two different programming tasks: (i) generating (and reproducing) correct and efficient solutions for fundamental algorithmic problems, and (ii) comparing Copilot's proposed solutions with those of human programmers on a set of programming tasks. For the former, we assess the performance and functionality of Copilot in solving selected fundamental problems in computer science, like sorting and implementing data structures. In the latter, a dataset of programming problems with human-provided solutions is used. The results show that Copilot is capable of providing solutions for almost all fundamental algorithmic problems, however, some solutions are buggy and non-reproducible. Moreover, Copilot has some difficulties in combining multiple methods to generate a solution. Comparing Copilot to humans, our results show that the correct ratio of humans' solutions is greater than Copilot's suggestions, while the buggy solutions generated by Copilot require less effort to be repaired.
2022-12-31
J. Syst. Softw. (published)
doi.org
arxiv.org
GOKU-UI: Ubiquitous Inference through Attention and Multiple Shooting for Continuous-time Generative Models
Germán Abrevaya
Mahta Ramezanian-Panahi
Jean-christophe Gagnon-audet
Irina Rish
Pablo Polosecki
Silvina Ponce Dawson
Guillermo Cecchi
Guillaume Dumas
Scientific Machine Learning (SciML) is a burgeoning field that synergistically combines domain-aware and interpretable models with agnosti… (see more)c machine learning techniques. In this work, we introduce GOKU-UI, an evolution of the SciML generative model GOKU-nets. The GOKU-UI broadens the original model’s spectrum to incorporate other classes of differential equations, such as Stochastic Differential Equations (SDEs), and integrates a distributed, i.e. ubiquitous, inference through attention mechanisms and a novel multiple shooting training strategy in the latent space. These enhancements have led to a significant increase in its performance in both reconstruction and forecast tasks, as demonstrated by our evaluation of simulated and empirical data. Specifically, GOKU-UI outperformed all baseline models on synthetic datasets even with a training set 32-fold smaller, underscoring its remarkable data efficiency. Furthermore, when applied to empirical human brain data, while incorporating stochastic Stuart-Landau
2022-12-31
arXiv.org (preprint)
doi.org
Grammar Generative Models for Music Notation
Cheng-Zhi Anna Huang
Deep generative models have been successfully applied in many learning experiments with digital data, such as images or audio. In the field … (see more)of music, they can also be used to generate symbolic representations, in the context of problems such as automatic music generation or transcription [1-3]. A significant challenge for generating structured symbolic data in general is obtaining well-formed results. This is especially true in the case of music. It is indeed widely accepted that musical notation represents, well beyond simple sequences of notes, a hierarchical organization of melodic and harmonic information, inducing non-local dependencies between musical objects [4]. A good representation of this information is essential for the interpretation and analysis of music pieces.
2022-12-31
(published)
www.semanticscholar.org
Guessing Random Additive Noise Decoding
Syed Mohsin Abbas
Marwan Jalaleddine
Warren J. Gross
2022-12-31
(published)
doi.org
Hard-Constrained Deep Learning for Climate Downscaling
Paula Harder
Venkatesh Ramesh
Alex Hernández-García
Qidong Yang
Prasanna Sattegeri
D. Szwarcman
Campbell Watson
David Rolnick
The availability of reliable, high-resolution climate and weather data is important to inform long-term decisions on climate adaptation and … (see more)mitigation and to guide rapid responses to extreme events. Forecasting models are limited by computational costs and, therefore, often generate coarse-resolution predictions. Statistical downscaling, including super-resolution methods from deep learning, can provide an efficient method of upsampling low-resolution data. However, despite achieving visually compelling results in some cases, such models frequently violate conservation laws when predicting physical variables. In order to conserve physical quantities, here we introduce methods that guarantee statistical constraints are satisfied by a deep learning downscaling model, while also improving their performance according to traditional metrics. We compare different constraining approaches and demonstrate their applicability across different neural architectures as well as a variety of climate and weather data sets. Besides enabling faster and more accurate climate predictions through downscaling, we also show that our novel methodologies can improve super-resolution for satellite data and natural images data sets.
2022-12-31
Journal of Machine Learning Research (published)
arxiv.org
arxiv.org
Heterogeneous Crowd Simulation Using Parametric Reinforcement Learning.
Kaidong Hu
M. Brandon Haworth
Glen Berseth
Vladimir Pavlovic
Petros Faloutsos
Mubbasir Kapadia
Agent-based synthetic crowd simulation affords the cost-effective large-scale simulation and animation of interacting digital humans. Model-… (see more)based approaches have successfully generated a plethora of simulators with a variety of foundations. However, prior approaches have been based on statically defined models predicated on simplifying assumptions, limited video-based datasets, or homogeneous policies. Recent works have applied reinforcement learning to learn policies for navigation. However, these approaches may learn static homogeneous rules, are typically limited in their generalization to trained scenarios, and limited in their usability in synthetic crowd domains. In this article, we present a multi-agent reinforcement learning-based approach that learns a parametric predictive collision avoidance and steering policy. We show that training over a parameter space produces a flexible model across crowd configurations. That is, our goal-conditioned approach learns a parametric policy that affords heterogeneous synthetic crowds. We propose a model-free approach without centralization of internal agent information, control signals, or agent communication. The model is extensively evaluated. The results show policy generalization across unseen scenarios, agent parameters, and out-of-distribution parameterizations. The learned model has comparable computational performance to traditional methods. Qualitatively the model produces both expected (laminar flow, shuffling, bottleneck) and unexpected (side-stepping) emergent qualitative behaviours, and quantitatively the approach is performant across measures of movement quality.
2022-12-31
IEEE Transactions on Visualization and Computer Graphics (published)
doi.org
Hierarchical Distributed Energy Management Framework for Multiple Greenhouses Considering Demand Response
Ehsan Rezaei
Hanane Dagdougui
Kianoosh Ojand
Greenhouses are a key component of modernised agriculture, aiming for producing high-quality crops and plants. Furthermore, a network of gre… (see more)enhouses has enormous potential as part of demand response programs. Saving energy during off-peak time, reducing power consumption and delaying the start time of subsystems during on-peak time are some strategies that can be used to limit power exchanged with the main grid. In this work, a hierarchical distributed alternating direction method of multipliers-based model predictive control framework is proposed that has two main objectives: 1) providing appropriate conditions for greenhouses' crops and plants to grow, and 2) limiting the total power exchanged with the main grid. At each time step in the framework, an aggregator coordinates the greenhouses to reach a consensus and limit the total electric power exchanged while managing shared resources, e.g., reservoir water. The proposed framework's performance is investigated through a case study.
2022-12-31
IEEE Transactions on Sustainable Energy (published)
doi.org
Home alone: A population neuroscience investigation of brain morphology substrates
MaryAnn Noonan
Chris Zajner
Danilo Bzdok
As a social species, ready exchange with peers is a pivotal asset - our “social capital”. Yet, single-person households have come to per… (see more)vade metropolitan cities worldwide, with unknown consequences in the long run. Here, we systematically explore the morphological manifestations associated with singular living in ∼40,000 UK Biobank participants. The uncovered population-level signature spotlights the highly associative default mode network, in addition to findings such as in the amygdala central, cortical and corticoamygdaloid nuclei groups, as well as the hippocampal fimbria and dentate gyrus. Sex-stratified analyses revealed male-specific neural substrates, including somatomotor, saliency and visual systems, while female-specific neural substrates centred on the dorsomedial prefrontal cortex. In line with our demographic profiling results, the discovered neural imprint of living alone is potentially linked to alcohol and tobacco consumption, anxiety, sleep quality as well as daily TV watching. The secular trend for solitary living will require new answers from public-health decision makers.
2022-12-31
NeuroImage (published)
doi.org
Homotopic local-global parcellation of the human cerebral cortex from resting-state functional connectivity
Xiaoxuan Yan
Ru Kong
Aihuiping Xue
Qing Yang
Csaba Orbán
Lijun An
Avram J. Holmes
Xing Qian
Jianzhong Chen
Xi-Nian Zuo
Juan Helen Zhou
Marielle V Fortier
Ai Peng Tan
Peter Gluckman
Yap Seng Chong
Michael J Meaney
Danilo Bzdok
Simon B. Eickhoff
B.T. Thomas Yeo
Resting-state fMRI is commonly used to derive brain parcellations, which are widely used for dimensionality reduction and interpreting human… (see more) neuroscience studies. We previously developed a model that integrates local and global approaches for estimating areal-level cortical parcellations. The resulting local-global parcellations are often referred to as the Schaefer parcellations. However, the lack of homotopic correspondence between left and right Schaefer parcels has limited their use for brain lateralization studies. Here, we extend our previous model to derive homotopic areal-level parcellations. Using resting-fMRI and task-fMRI across diverse scanners, acquisition protocols, preprocessing and demographics, we show that the resulting homotopic parcellations are as homogeneous as the Schaefer parcellations, while being more homogeneous than five publicly available parcellations. Furthermore, weaker correlations between homotopic parcels are associated with greater lateralization in resting network organization, as well as lateralization in language and motor task activation. Finally, the homotopic parcellations agree with the boundaries of a number of cortical areas estimated from histology and visuotopic fMRI, while capturing sub-areal (e.g., somatotopic and visuotopic) features. Overall, these results suggest that the homotopic local-global parcellations represent neurobiologically meaningful subdivisions of the human cerebral cortex and will be a useful resource for future studies. Multi-resolution parcellations estimated from 1479 participants are publicly available (https://github.com/ThomasYeoLab/CBIG/tree/master/stable_projects/brain_parcellation/Yan2023_homotopic).
2022-12-31
NeuroImage (published)
doi.org
How can intelligent systems revolutionise health care?
Narges Armanfard
2022-12-31
Futurum Careers (published)
doi.org
How Useful Are Educational Questions Generated by Large Language Models?
Sabina Elkins
Ekaterina Kochmar
Jackie CK Cheung
Iulian V. Serban
2022-12-31
AIED (Posters/Late Breaking Results/...) (published)
doi.org
arxiv.org