pwc-archive/papers-with-abstracts huggingface dataset:
On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions
Authors: Alvaro Carbonero, Alexandre Duval, Victor Schmidt, Santiago Miret, Alex Hernandez-Garcia, Yoshua Bengio, David Rolnick
Date: 2023-10-10 00:00:00
Tasks: Property Prediction

The use of machine learning for material property prediction and discovery has traditionally centered on graph neural networks that incorporate the geometric configuration of all atoms. However, in practice not all this information may be readily available, e.g.~when evaluating the potentially unknown binding of adsorbates to catalyst. In this paper, we investigate whether it is possible to predict a system's relaxed energy in the OC20 dataset while ignoring the relative position of the adsorbate with respect to the electro-catalyst. We consider SchNet, DimeNet++ and FAENet as base architectures and measure the impact of four modifications on model performance: removing edges in the input graph, pooling independent representations, not sharing the backbone weights and using an attention mechanism to propagate non-geometric relative information. We find that while removing binding site information impairs accuracy as expected, modified models are able to predict relaxed energies with remarkably decent MAE. Our work suggests future research directions in accelerated materials discovery where information on reactant configurations can be reduced or altogether omitted.
Machine Learning Quantum Systems with Magnetic p-bits
Authors: Shuvro Chowdhury, Kerem Y. Camsari
Date: 2023-10-10 00:00:00

The slowing down of Moore's Law has led to a crisis as the computing workloads of Artificial Intelligence (AI) algorithms continue skyrocketing. There is an urgent need for scalable and energy-efficient hardware catering to the unique requirements of AI algorithms and applications. In this environment, probabilistic computing with p-bits emerged as a scalable, domain-specific, and energy-efficient computing paradigm, particularly useful for probabilistic applications and algorithms. In particular, spintronic devices such as stochastic magnetic tunnel junctions (sMTJ) show great promise in designing integrated p-computers. Here, we examine how a scalable probabilistic computer with such magnetic p-bits can be useful for an emerging field combining machine learning and quantum physics.
Tertiary Lymphoid Structures Generation through Graph-based Diffusion
Authors: Manuel Madeira, Dorina Thanou, Pascal Frossard
Date: 2023-10-10 00:00:00
Tasks: Data Augmentation

Graph-based representation approaches have been proven to be successful in the analysis of biomedical data, due to their capability of capturing intricate dependencies between biological entities, such as the spatial organization of different cell types in a tumor tissue. However, to further enhance our understanding of the underlying governing biological mechanisms, it is important to accurately capture the actual distributions of such complex data. Graph-based deep generative models are specifically tailored to accomplish that. In this work, we leverage state-of-the-art graph-based diffusion models to generate biologically meaningful cell-graphs. In particular, we show that the adopted graph diffusion model is able to accurately learn the distribution of cells in terms of their tertiary lymphoid structures (TLS) content, a well-established biomarker for evaluating the cancer progression in oncology research. Additionally, we further illustrate the utility of the learned generative models for data augmentation in a TLS classification task. To the best of our knowledge, this is the first work that leverages the power of graph diffusion models in generating meaningful biological cell structures.
Self-Supervised Representation Learning for Online Handwriting Text Classification
Authors: Pouya Mehralian, Bagher BabaAli, Ashena Gorgan Mohammadi
Date: 2023-10-10 00:00:00
Tasks: Gender Classification, Representation Learning, Self-Supervised Learning, text-classification, Text Classification

Self-supervised learning offers an efficient way of extracting rich representations from various types of unlabeled data while avoiding the cost of annotating large-scale datasets. This is achievable by designing a pretext task to form pseudo labels with respect to the modality and domain of the data. Given the evolving applications of online handwritten texts, in this study, we propose the novel Part of Stroke Masking (POSM) as a pretext task for pretraining models to extract informative representations from the online handwriting of individuals in English and Chinese languages, along with two suggested pipelines for fine-tuning the pretrained models. To evaluate the quality of the extracted representations, we use both intrinsic and extrinsic evaluation methods. The pretrained models are fine-tuned to achieve state-of-the-art results in tasks such as writer identification, gender classification, and handedness classification, also highlighting the superiority of utilizing the pretrained models over the models trained from scratch.
HYVE: Hybrid Vertex Encoder for Neural Distance Fields
Authors: Stefan Rhys Jeske, Jonathan Klein, Dominik L. Michels, Jan Bender
Date: 2023-10-10 00:00:00
Tasks: 3D geometry, Decoder, valid

Neural shape representation generally refers to representing 3D geometry using neural networks, e.g., computing a signed distance or occupancy value at a specific spatial position. In this paper we present a neural-network architecture suitable for accurate encoding of 3D shapes in a single forward pass. Our architecture is based on a multi-scale hybrid system incorporating graph-based and voxel-based components, as well as a continuously differentiable decoder. The hybrid system includes a novel way of voxelizing point-based features in neural networks, which we show can be used in combination with oriented point-clouds to obtain smoother and more detailed reconstructions. Furthermore, our network is trained to solve the eikonal equation and only requires knowledge of the zero-level set for training and inference. This means that in contrast to most previous shape encoder architectures, our network is able to output valid signed distance fields without explicit prior knowledge of non-zero distance values or shape occupancy. It also requires only a single forward-pass, instead of the latent-code optimization used in auto-decoder methods. We further propose a modification to the loss function in case that surface normals are not well defined, e.g., in the context of non-watertight surfaces and non-manifold geometry, resulting in an unsigned distance field. Overall, our system can help to reduce the computational overhead of training and evaluating neural distance fields, as well as enabling the application to difficult geometry.
The Lattice Overparametrization Paradigm for the Machine Learning of Lattice Operators
Authors: Diego Marcondes, Junior Barrera
Date: 2023-10-10 00:00:00

The machine learning of lattice operators has three possible bottlenecks. From a statistical standpoint, it is necessary to design a constrained class of operators based on prior information with low bias, and low complexity relative to the sample size. From a computational perspective, there should be an efficient algorithm to minimize an empirical error over the class. From an understanding point of view, the properties of the learned operator need to be derived, so its behavior can be theoretically understood. The statistical bottleneck can be overcome due to the rich literature about the representation of lattice operators, but there is no general learning algorithm for them. In this paper, we discuss a learning paradigm in which, by overparametrizing a class via elements in a lattice, an algorithm for minimizing functions in a lattice is applied to learn. We present the stochastic lattice descent algorithm as a general algorithm to learn on constrained classes of operators as long as a lattice overparametrization of it is fixed, and we discuss previous works which are proves of concept. Moreover, if there are algorithms to compute the basis of an operator from its overparametrization, then its properties can be deduced and the understanding bottleneck is also overcome. This learning paradigm has three properties that modern methods based on neural networks lack: control, transparency and interpretability. Nowadays, there is an increasing demand for methods with these characteristics, and we believe that mathematical morphology is in a unique position to supply them. The lattice overparametrization paradigm could be a missing piece for it to achieve its full potential within modern machine learning.
iTransformer: Inverted Transformers Are Effective for Time Series Forecasting
Authors: Yong liu, Tengge Hu, Haoran Zhang, Haixu Wu, Shiyu Wang, Lintao Ma, Mingsheng Long
Date: 2023-10-10 00:00:00
Tasks: Time Series, Time Series Forecasting

The recent boom of linear forecasting models questions the ongoing passion for architectural modifications of Transformer-based forecasters. These forecasters leverage Transformers to model the global dependencies over temporal tokens of time series, with each token formed by multiple variates of the same timestamp. However, Transformers are challenged in forecasting series with larger lookback windows due to performance degradation and computation explosion. Besides, the embedding for each temporal token fuses multiple variates that represent potential delayed events and distinct physical measurements, which may fail in learning variate-centric representations and result in meaningless attention maps. In this work, we reflect on the competent duties of Transformer components and repurpose the Transformer architecture without any modification to the basic components. We propose iTransformer that simply applies the attention and feed-forward network on the inverted dimensions. Specifically, the time points of individual series are embedded into variate tokens which are utilized by the attention mechanism to capture multivariate correlations; meanwhile, the feed-forward network is applied for each variate token to learn nonlinear representations. The iTransformer model achieves state-of-the-art on challenging real-world datasets, which further empowers the Transformer family with promoted performance, generalization ability across different variates, and better utilization of arbitrary lookback windows, making it a nice alternative as the fundamental backbone of time series forecasting. Code is available at this repository: https://github.com/thuml/iTransformer.
Robustness May be More Brittle than We Think under Different Degrees of Distribution Shifts
Authors: Kaican Li, Yifan Zhang, Lanqing Hong, Zhenguo Li, Nevin L. Zhang
Date: 2023-10-10 00:00:00

Out-of-distribution (OOD) generalization is a complicated problem due to the idiosyncrasies of possible distribution shifts between training and test domains. Most benchmarks employ diverse datasets to address this issue; however, the degree of the distribution shift between the training domains and the test domains of each dataset remains largely fixed. This may lead to biased conclusions that either underestimate or overestimate the actual OOD performance of a model. Our study delves into a more nuanced evaluation setting that covers a broad range of shift degrees. We show that the robustness of models can be quite brittle and inconsistent under different degrees of distribution shifts, and therefore one should be more cautious when drawing conclusions from evaluations under a limited range of degrees. In addition, we observe that large-scale pre-trained models, such as CLIP, are sensitive to even minute distribution shifts of novel downstream tasks. This indicates that while pre-trained representations may help improve downstream in-distribution performance, they could have minimal or even adverse effects on generalization in certain OOD scenarios of the downstream task if not used properly. In light of these findings, we encourage future research to conduct evaluations across a broader range of shift degrees whenever possible.
Discovering Interpretable Physical Models using Symbolic Regression and Discrete Exterior Calculus
Authors: Simone Manti, Alessandro Lucantonio
Date: 2023-10-10 00:00:00
Tasks: Physical Simulations, regression, Symbolic Regression

Computational modeling is a key resource to gather insight into physical systems in modern scientific research and engineering. While access to large amount of data has fueled the use of Machine Learning (ML) to recover physical models from experiments and increase the accuracy of physical simulations, purely data-driven models have limited generalization and interpretability. To overcome these limitations, we propose a framework that combines Symbolic Regression (SR) and Discrete Exterior Calculus (DEC) for the automated discovery of physical models starting from experimental data. Since these models consist of mathematical expressions, they are interpretable and amenable to analysis, and the use of a natural, general-purpose discrete mathematical language for physics favors generalization with limited input data. Importantly, DEC provides building blocks for the discrete analogue of field theories, which are beyond the state-of-the-art applications of SR to physical problems. Further, we show that DEC allows to implement a strongly-typed SR procedure that guarantees the mathematical consistency of the recovered models and reduces the search space of symbolic expressions. Finally, we prove the effectiveness of our methodology by re-discovering three models of Continuum Physics from synthetic experimental data: Poisson equation, the Euler's Elastica and the equations of Linear Elasticity. Thanks to their general-purpose nature, the methods developed in this paper may be applied to diverse contexts of physical modeling.
FTFT: Efficient and Robust Fine-Tuning by Transferring Training Dynamics
Authors: Yupei Du, Albert Gatt, Dong Nguyen
Date: 2023-10-10 00:00:00

Despite the massive success of fine-tuning Pre-trained Language Models (PLMs), they remain susceptible to out-of-distribution input. Dataset cartography is a simple yet effective dual-model approach that improves the robustness of fine-tuned PLMs. It involves fine-tuning a model on the original training set (i.e. reference model), selecting a subset of important training instances based on the training dynamics, and fine-tuning again only on these selected examples (i.e. main model). However, this approach requires fine-tuning the same model twice, which is computationally expensive for large PLMs. In this paper, we show that (1) training dynamics are highly transferable across model sizes and pre-training methods, and that (2) fine-tuning main models using these selected training instances achieves higher training efficiency than empirical risk minimization (ERM). Building on these observations, we propose a novel fine-tuning approach: Fine-Tuning by transFerring Training dynamics (FTFT). Compared with dataset cartography, FTFT uses more efficient reference models and aggressive early stopping. FTFT achieves robustness improvements over ERM while lowering the training cost by up to $\sim 50\%$.
XAI for Early Crop Classification
Authors: Ayshah Chan, Maja Schneider, Marco Körner
Date: 2023-10-10 00:00:00
Tasks: Classification, Crop Classification

We propose an approach for early crop classification through identifying important timesteps with eXplainable AI (XAI) methods. Our approach consists of training a baseline crop classification model to carry out layer-wise relevance propagation (LRP) so that the salient time step can be identified. We chose a selected number of such important time indices to create the bounding region of the shortest possible classification timeframe. We identified the period 21st April 2019 to 9th August 2019 as having the best trade-off in terms of accuracy and earliness. This timeframe only suffers a 0.75% loss in accuracy as compared to using the full timeseries. We observed that the LRP-derived important timesteps also highlight small details in input values that differentiates between different classes and
Deep Learning reconstruction with uncertainty estimation for $γ$ photon interaction in fast scintillator detectors
Authors: Geoffrey Daniel, Mohamed Bahi Yahiaoui, Claude Comtat, Sebastien Jan, Olga Kochebina, Jean-Marc Martinez, Viktoriya Sergeyeva, Viatcheslav Sharyy, Chi-Hsun Sung, Dominique Yvon
Date: 2023-10-10 00:00:00

This article presents a physics-informed deep learning method for the quantitative estimation of the spatial coordinates of gamma interactions within a monolithic scintillator, with a focus on Positron Emission Tomography (PET) imaging. A Density Neural Network approach is designed to estimate the 2-dimensional gamma photon interaction coordinates in a fast lead tungstate (PbWO4) monolithic scintillator detector. We introduce a custom loss function to estimate the inherent uncertainties associated with the reconstruction process and to incorporate the physical constraints of the detector. This unique combination allows for more robust and reliable position estimations and the obtained results demonstrate the effectiveness of the proposed approach and highlights the significant benefits of the uncertainties estimation. We discuss its potential impact on improving PET imaging quality and show how the results can be used to improve the exploitation of the model, to bring benefits to the application and how to evaluate the validity of the given prediction and the associated uncertainties. Importantly, our proposed methodology extends beyond this specific use case, as it can be generalized to other applications beyond PET imaging.
Statistical properties and privacy guarantees of an original distance-based fully synthetic data generation method
Authors: Rémy Chapelle, Bruno Falissard
Date: 2023-10-10 00:00:00
Tasks: Attribute, Synthetic Data Generation

Introduction: The amount of data generated by original research is growing exponentially. Publicly releasing them is recommended to comply with the Open Science principles. However, data collected from human participants cannot be released as-is without raising privacy concerns. Fully synthetic data represent a promising answer to this challenge. This approach is explored by the French Centre de Recherche en {\'E}pid{\'e}miologie et Sant{\'e} des Populations in the form of a synthetic data generation framework based on Classification and Regression Trees and an original distance-based filtering. The goal of this work was to develop a refined version of this framework and to assess its risk-utility profile with empirical and formal tools, including novel ones developed for the purpose of this evaluation.Materials and Methods: Our synthesis framework consists of four successive steps, each of which is designed to prevent specific risks of disclosure. We assessed its performance by applying two or more of these steps to a rich epidemiological dataset. Privacy and utility metrics were computed for each of the resulting synthetic datasets, which were further assessed using machine learning approaches.Results: Computed metrics showed a satisfactory level of protection against attribute disclosure attacks for each synthetic dataset, especially when the full framework was used. Membership disclosure attacks were formally prevented without significantly altering the data. Machine learning approaches showed a low risk of success for simulated singling out and linkability attacks. Distributional and inferential similarity with the original data were high with all datasets.Discussion: This work showed the technical feasibility of generating publicly releasable synthetic data using a multi-step framework. Formal and empirical tools specifically developed for this demonstration are a valuable contribution to this field. Further research should focus on the extension and validation of these tools, in an effort to specify the intrinsic qualities of alternative data synthesis methods.Conclusion: By successfully assessing the quality of data produced using a novel multi-step synthetic data generation framework, we showed the technical and conceptual soundness of the Open-CESP initiative, which seems ripe for full-scale implementation.
An Edge-Aware Graph Autoencoder Trained on Scale-Imbalanced Data for Traveling Salesman Problems
Authors: Shiqing Liu, Xueming Yan, Yaochu Jin
Date: 2023-10-10 00:00:00
Tasks: Combinatorial Optimization, Computational Efficiency, Graph Learning, Graph Representation Learning, Link Prediction, Representation Learning, Traveling Salesman Problem

In recent years, there has been a notable surge in research on machine learning techniques for combinatorial optimization. It has been shown that learning-based methods outperform traditional heuristics and mathematical solvers on the Traveling Salesman Problem (TSP) in terms of both performance and computational efficiency. However, most learning-based TSP solvers are primarily designed for fixed-scale TSP instances, and also require a large number of training samples to achieve optimal performance. To fill this gap, this work proposes a data-driven graph representation learning method for solving TSPs with various numbers of cities. Specifically, we formulate the TSP as a link prediction task and propose an edge-aware graph autoencoder (EdgeGAE) model that can solve TSPs by learning from various-scale samples with an imbalanced distribution. A residual gated encoder is trained to learn latent edge embeddings, followed by an edge-centered decoder to output link predictions in an end-to-end manner. Furthermore, we introduce an active sampling strategy into the training process to improve the model's generalization capability in large-scale scenarios. To investigate the model's practical applicability, we generate a scale-imbalanced dataset comprising 50,000 TSP instances ranging from 50 to 500 cities. The experimental results demonstrate that the proposed edge-aware graph autoencoder model achieves a highly competitive performance among state-of-the-art graph learning-based approaches in solving TSPs with various scales, implying its remarkable potential in dealing with practical optimization challenges.
Data-level hybrid strategy selection for disk fault prediction model based on multivariate GAN
Authors: Shuangshuang Yuan, Peng Wu, Yuehui Chen
Date: 2023-10-10 00:00:00
Tasks: Classification

Data class imbalance is a common problem in classification problems, where minority class samples are often more important and more costly to misclassify in a classification task. Therefore, it is very important to solve the data class imbalance classification problem. The SMART dataset exhibits an evident class imbalance, comprising a substantial quantity of healthy samples and a comparatively limited number of defective samples. This dataset serves as a reliable indicator of the disc's health status. In this paper, we obtain the best balanced disk SMART dataset for a specific classification model by mixing and integrating the data synthesised by multivariate generative adversarial networks (GAN) to balance the disk SMART dataset at the data level; and combine it with genetic algorithms to obtain higher disk fault classification prediction accuracy on a specific classification model.