Javier Ruiz‐Hidalgo

Albert Mosella-Montoro, Javier Ruiz-Hidalgo

This work presents SkinningNet, an end-to-end Two-Stream Graph Neural Network architecture that computes skinning weights from an input mesh and its associated skeleton, without making any assumptions on shape class and structure of the provided mesh. Whereas previous methods pre-compute handcrafted features that relate the mesh and the skeleton or assume a fixed topology of the skeleton, the proposed method extracts this information in an end-to-end learnable fashion by jointly learning the best relationship between mesh vertices and skeleton joints. The proposed method exploits the benefits of the novel Multi-Aggregator Graph Convolution that combines the results of different aggregators during the summarizing step of the Message-Passing scheme, helping the operation to generalize for unseen topologies. Experimental results demonstrate the effectiveness of the contributions of our novel architecture, with SkinningNet outperforming current state-of-the-art alternatives.

Carlos Hurtado, Sarath Shekkizhar, Javier Ruiz-Hidalgo et al.

Modern machine learning systems are increasingly trained on large amounts of data embedded in high-dimensional spaces. Often this is done without analyzing the structure of the dataset. In this work, we propose a framework to study the geometric structure of the data. We make use of our recently introduced non-negative kernel (NNK) regression graphs to estimate the point density, intrinsic dimension, and the linearity of the data manifold (curvature). We further generalize the graph construction and geometric estimation to multiple scale by iteratively merging neighborhoods in the input data. Our experiments demonstrate the effectiveness of our proposed approach over other baselines in estimating the local geometry of the data manifolds on synthetic and real datasets.

Elías Abad-Rocamora, Javier Ruiz-Hidalgo

Processing 3D pointclouds with Deep Learning methods is not an easy task. A common choice is to do so with Graph Neural Networks, but this framework involves the creation of edges between points, which are explicitly not related between them. Historically, naive and handcrafted methods like k Nearest Neighbors (k-NN) or query ball point over xyz features have been proposed, focusing more attention on improving the network than improving the graph. In this work, we propose a more principled way of creating a graph from a 3D pointcloud. Our method is based on performing k-NN over a transformation of the input 3D pointcloud. This transformation is done by an Multi-Later Perceptron (MLP) with learnable parameters that is optimized through backpropagation jointly with the rest of the network. We also introduce a regularization method based on stress minimization, which allows to control how distant is the learnt graph from our baseline: k-NN over xyz space. This framework is tested on ModelNet40, where graphs generated by our network outperformed the baseline by 0.3 points in overall accuracy.

Àlex Solé, Albert Mosella-Montoro, Joan Cardona et al.

In diffraction-based crystal structure analysis, thermal ellipsoids, quantified via Anisotropic Displacement Parameters (ADPs), are critical yet challenging to determine. ADPs capture atomic vibrations, reflecting thermal and structural properties, but traditional computation is often expensive. This paper introduces CartNet, a novel graph neural network (GNN) for efficiently predicting crystal properties by encoding atomic geometry into Cartesian coordinates alongside the crystal temperature. CartNet integrates a neighbour equalization technique to emphasize covalent and contact interactions, and a Cholesky-based head to ensure valid ADP predictions. We also propose a rotational SO(3) data augmentation strategy during training to handle unseen orientations. An ADP dataset with over 200,000 experimental crystal structures from the Cambridge Structural Database (CSD) was curated to validate the approach. CartNet significantly reduces computational costs and outperforms existing methods in ADP prediction by 10.87%, while delivering a 34.77% improvement over theoretical approaches. We further evaluated CartNet on other datasets covering formation energy, band gap, total energy, energy above the convex hull, bulk moduli, and shear moduli, achieving 7.71% better results on the Jarvis Dataset and 13.16% on the Materials Project Dataset. These gains establish CartNet as a state-of-the-art solution for diverse crystal property predictions. Project website and online demo: https://www.ee.ub.edu/cartnet

David Bonet, Antonio Ortega, Javier Ruiz-Hidalgo et al.

Feature spaces in the deep layers of convolutional neural networks (CNNs) are often very high-dimensional and difficult to interpret. However, convolutional layers consist of multiple channels that are activated by different types of inputs, which suggests that more insights may be gained by studying the channels and how they relate to each other. In this paper, we first analyze theoretically channel-wise non-negative kernel (CW-NNK) regression graphs, which allow us to quantify the overlap between channels and, indirectly, the intrinsic dimension of the data representation manifold. We find that redundancy between channels is significant and varies with the layer depth and the level of regularization during training. Additionally, we observe that there is a correlation between channel overlap in the last convolutional layer and generalization performance. Our experimental results demonstrate that these techniques can lead to a better understanding of deep representations.

David Bonet, Antonio Ortega, Javier Ruiz-Hidalgo et al.

State-of-the-art neural network architectures continue to scale in size and deliver impressive generalization results, although this comes at the expense of limited interpretability. In particular, a key challenge is to determine when to stop training the model, as this has a significant impact on generalization. Convolutional neural networks (ConvNets) comprise high-dimensional feature spaces formed by the aggregation of multiple channels, where analyzing intermediate data representations and the model's evolution can be challenging owing to the curse of dimensionality. We present channel-wise DeepNNK (CW-DeepNNK), a novel channel-wise generalization estimate based on non-negative kernel regression (NNK) graphs with which we perform local polytope interpolation on low-dimensional channels. This method leads to instance-based interpretability of both the learned data representations and the relationship between channels. Motivated by our observations, we use CW-DeepNNK to propose a novel early stopping criterion that (i) does not require a validation set, (ii) is based on a task performance metric, and (iii) allows stopping to be reached at different points for each channel. Our experiments demonstrate that our proposed method has advantages as compared to the standard criterion based on validation set performance.

Adrià Ciurana, Albert Mosella-Montoro, Javier Ruiz-Hidalgo

Convolutional neural networks (CNNs) have demonstrated their capability to solve different kind of problems in a very huge number of applications. However, CNNs are limited for their computational and storage requirements. These limitations make difficult to implement these kind of neural networks on embedded devices such as mobile phones, smart cameras or advanced driving assistance systems. In this paper, we present a novel layer named Hybrid Cosine Based Convolution that replaces standard convolutional layers using cosine basis to generate filter weights. The proposed layers provide several advantages: faster convergence in training, the receptive field can be increased at no cost and substantially reduce the number of parameters. We evaluate our proposed layers on three competitive classification tasks where our proposed layers can achieve similar (and in some cases better) performances than VGG and ResNet architectures.