Publications

Optimisation of quantitative brain diffusion-relaxation MRI acquisition protocols with physics-informed machine learning.
Álvaro Planchuelo-Gómez
Maxime Descoteaux
Hugo Larochelle
Jana Hutter
Derek K. Jones
C. Tax
2024-03-05
Medical Image Analysis (published)
doi.org
Plant invasion in Mediterranean Europe: current hotspots and future scenarios
Luigi Cao Pinna
Laure Gallien
Laura J. Pollock
Irena Axmanová
Milan Chytrý
Marco Malavasi
Alicia T. R. Acosta
Juan Antonio Campos
Marta Carboni
The Mediterranean Basin has historically been subject to alien plant invasions that threaten its unique biodiversity. This seasonally dry an… (see more)d densely populated region is undergoing severe climatic and socioeconomic changes, and it is unclear whether these changes will worsen or mitigate plant invasions. Predictions are often biased, as species may not be in equilibrium in the invaded environment, depending on their invasion stage and ecological characteristics. To address future predictions uncertainty, we identified invasion hotspots across multiple biased modelling scenarios and ecological characteristics of successful invaders. We selected 92 alien plant species widespread in Mediterranean Europe and compiled data on their distribution in the Mediterranean and worldwide. We combined these data with environmental and propagule pressure variables to model global and regional species niches, and map their current and future habitat suitability. We identified invasion hotspots, examined their potential future shifts, and compared the results of different modelling strategies. Finally, we generalised our findings by using linear models to determine the traits and biogeographic features of invaders most likely to benefit from global change. Currently, invasion hotspots are found near ports and coastlines throughout Mediterranean Europe. However, many species occupy only a small portion of the environmental conditions to which they are preadapted, suggesting that their invasion is still an ongoing process. Future conditions will lead to declines in many currently widespread aliens, which will tend to move to higher elevations and latitudes. Our trait models indicate that future climates will generally favour species with conservative ecological strategies that can cope with reduced water availability, such as those with short stature and low specific leaf area. Taken together, our results suggest that in future environments, these conservative aliens will move farther from the introduction areas and upslope, threatening mountain ecosystems that have been spared from invasions so far.
2024-03-05
Ecography (published)
doi.org
Smoothness-Adaptive Sharpness-Aware Minimization for Finding Flatter Minima
Hiroki Naganuma
Junhyung Lyle Kim
Anastasios Kyrillidis
Ioannis Mitliagkas
The sharpness-aware minimization (SAM) procedure recently gained increasing attention due to its favorable generalization ability to unseen … (see more)data. SAM aims to find flatter (local) minima, utilizing a minimax objective. An immediate challenge in the application of SAM is the adjustment of two pivotal step sizes, which significantly influence its effectiveness. We introduce a novel, straightforward approach for adjusting step sizes that adapts to the smoothness of the objective function, thereby reducing the necessity for manual tuning. This method, termed Smoothness-Adaptive SAM (SA-SAM), not only simplifies the optimization process but also promotes the method's inherent tendency to converge towards flatter minima, enhancing performance in specific models.
2024-03-05
ICLR.cc/2024/Workshop/PML4LRS (poster)
openreview.net
openreview.net
The World Health Organization as an engine of ideational robustness
Jean-Louis Denis
Gaelle Foucault
Pierre Larouche
Catherine Régis
Miriam Cohen
Marie-Andree Girard
2024-03-05
Policy and Society (published)
doi.org
F$^3$low: Frame-to-Frame Coarse-grained Molecular Dynamics with SE(3) Guided Flow Matching
Shaoning Li
Yusong Wang
Mingyu Li
Bin Shao
Nanning Zheng
Zhang Jian
Jian Tang
2024-03-04
ICLR.cc/2024/Workshop/GEM (poster)
openreview.net
openreview.net
Enhancing and Evaluating Logical Reasoning Abilities of Large Language Models
Shujie Deng
Honghua Dong
Xujie Si
2024-03-04
ICLR.cc/2024/Workshop/SeT_LLM (published)
openreview.net
openreview.net
Fusing Neural and Physical: Augment Protein Conformation Sampling with Tractable Simulations
Jiarui Lu
Zuobai Zhang
Bozitao Zhong
Chence Shi
Jian Tang
The protein dynamics are common and important for their biological functions and properties, the study of which usually involves time-consum… (see more)ing molecular dynamics (MD) simulations *in silico*. Recently, generative models has been leveraged as a surrogate sampler to obtain conformation ensembles with orders of magnitude faster and without requiring any simulation data (a "zero-shot" inference). However, being agnostic of the underlying energy landscape, the accuracy of such generative model may still be limited. In this work, we explore the few-shot setting of such pre-trained generative sampler which incorporates MD simulations in a tractable manner. Specifically, given a target protein of interest, we first acquire some seeding conformations from the pre-trained sampler followed by a number of physical simulations in parallel starting from these seeding samples. Then we fine-tuned the generative model using the simulation trajectories above to become a target-specific sampler. Experimental results demonstrated the superior performance of such few-shot conformation sampler at a tractable computational cost.
2024-03-04
ICLR.cc/2024/Workshop/GEM (poster)
openreview.net
openreview.net
A Generative Model of Symmetry Transformations
James U. Allingham
Bruno Mlodozeniec
Shreyas Padhy
Javier Antor'an
David Scott Krueger
Richard E. Turner
Eric T. Nalisnick
Jos'e Miguel Hern'andez-Lobato
Correctly capturing the symmetry transformations of data can lead to efficient models with strong generalization capabilities, though method… (see more)s incorporating symmetries often require prior knowledge. While recent advancements have been made in learning those symmetries directly from the dataset, most of this work has focused on the discriminative setting. In this paper, we construct a generative model that explicitly aims to capture symmetries in the data, resulting in a model that learns which symmetries are present in an interpretable way. We provide a simple algorithm for efficiently learning our generative model and demonstrate its ability to capture symmetries under affine and color transformations. Combining our symmetry model with existing generative models results in higher marginal test-log-likelihoods and robustness to data sparsification.
2024-03-04
ArXiv (preprint)
doi.org
arxiv.org
MagicClay: Sculpting Meshes With Generative Neural Fields
Amir Barda
Vladimir Kim
Noam Aigerman
Amit H. Bermano
Thibault Groueix
The recent developments in neural fields have brought phenomenal capabilities to the field of shape generation, but they lack crucial proper… (see more)ties, such as incremental control - a fundamental requirement for artistic work. Triangular meshes, on the other hand, are the representation of choice for most geometry related tasks, offering efficiency and intuitive control, but do not lend themselves to neural optimization. To support downstream tasks, previous art typically proposes a two-step approach, where first a shape is generated using neural fields, and then a mesh is extracted for further processing. Instead, in this paper we introduce a hybrid approach that maintains both a mesh and a Signed Distance Field (SDF) representations consistently. Using this representation, we introduce MagicClay - an artist friendly tool for sculpting regions of a mesh according to textual prompts while keeping other regions untouched. Our framework carefully and efficiently balances consistency between the representations and regularizations in every step of the shape optimization; Relying on the mesh representation, we show how to render the SDF at higher resolutions and faster. In addition, we employ recent work in differentiable mesh reconstruction to adaptively allocate triangles in the mesh where required, as indicated by the SDF. Using an implemented prototype, we demonstrate superior generated geometry compared to the state-of-the-art, and novel consistent control, allowing sequential prompt-based edits to the same mesh for the first time.
2024-03-04
ArXiv (preprint)
doi.org
arxiv.org
Predicting Grokking Long Before it Happens: A look into the loss landscape of models which grok
Tikeng Notsawo Pascal Junior
Pascal Notsawo
Hattie Zhou
Mohammad Pezeshki
Irina Rish
Guillaume Dumas
2024-03-04
ICLR.cc/2024/Workshop/ME-FoMo (poster)
doi.org
openreview.net
Self-evaluation and self-prompting to improve the reliability of LLMs
Alexandre Piché
Aristides Milios
Dzmitry Bahdanau
Chris Pal
In order to safely deploy Large Language Models (LLMs), they must be capable of dynamically adapting their behavior based on their level of … (see more)knowledge and uncertainty associated with specific topics. This adaptive behavior, which we refer to as self-restraint, is non-trivial to teach since it depends on the internal knowledge of an LLM. By default, LLMs are trained to maximize the next token likelihood which does not teach the model to modulate its answer based on its level of uncertainty. In order to learn self-restraint, we devise a simple objective that can encourage the model to produce generation that the model is confident in. To optimize this objective, we introduce ReSearch, an iterative search algorithm based on self-evaluation and self-prompting. Our method results in fewer hallucinations overall, both for known and unknown topics, as the model learns to selectively restrain itself. In addition, our method elegantly incorporates the ability to decline, when the model assesses that it cannot provide a response without a high proportion of hallucination.
2024-03-04
ICLR.cc/2024/Workshop/SeT_LLM (published)
openreview.net
openreview.net
Self-evaluation and self-prompting to improve the reliability of LLMs
Alexandre Piché
Aristides Milios
Dzmitry Bahdanau
Chris Pal
In order to safely deploy Large Language Models (LLMs), they must be capable of dynamically adapting their behavior based on their level of … (see more)knowledge and uncertainty associated with specific topics. This adaptive behavior, which we refer to as self-restraint, is non-trivial to teach since it depends on the internal knowledge of an LLM. By default, LLMs are trained to maximize the next token likelihood which does not teach the model to modulate its answer based on its level of uncertainty. In order to learn self-restraint, we devise a simple objective that can encourage the model to produce generation that the model is confident in. To optimize this objective, we introduce ReSearch, an iterative search algorithm based on self-evaluation and self-prompting. Our method results in fewer hallucinations overall, both for known and unknown topics, as the model learns to selectively restrain itself. In addition, our method elegantly incorporates the ability to decline, when the model assesses that it cannot provide a response without a high proportion of hallucination.
2024-03-04
ICLR.cc/2024/Workshop/SeT_LLM (published)
openreview.net
openreview.net