1,029 research outputs found
LIPIcs, Volume 251, ITCS 2023, Complete Volume
LIPIcs, Volume 251, ITCS 2023, Complete Volum
Data-assisted modeling of complex chemical and biological systems
Complex systems are abundant in chemistry and biology; they can be multiscale, possibly high-dimensional or stochastic, with nonlinear dynamics and interacting components. It is often nontrivial (and sometimes impossible), to determine and study the macroscopic quantities of interest and the equations they obey. One can only (judiciously or randomly) probe the system, gather observations and study trends. In this thesis, Machine Learning is used as a complement to traditional modeling and numerical methods to enable data-assisted (or data-driven) dynamical systems. As case studies, three complex systems are sourced from diverse fields: The first one is a high-dimensional computational neuroscience model of the Suprachiasmatic Nucleus of the human brain, where bifurcation analysis is performed by simply probing the system. Then, manifold learning is employed to discover a latent space of neuronal heterogeneity. Second, Machine Learning surrogate models are used to optimize dynamically operated catalytic reactors. An algorithmic pipeline is presented through which it is possible to program catalysts with active learning. Third, Machine Learning is employed to extract laws of Partial Differential Equations describing bacterial Chemotaxis. It is demonstrated how Machine Learning manages to capture the rules of bacterial motility in the macroscopic level, starting from diverse data sources (including real-world experimental data). More importantly, a framework is constructed though which already existing, partial knowledge of the system can be exploited. These applications showcase how Machine Learning can be used synergistically with traditional simulations in different scenarios: (i) Equations are available but the overall system is so high-dimensional that efficiency and explainability suffer, (ii) Equations are available but lead to highly nonlinear black-box responses, (iii) Only data are available (of varying source and quality) and equations need to be discovered. For such data-assisted dynamical systems, we can perform fundamental tasks, such as integration, steady-state location, continuation and optimization. This work aims to unify traditional scientific computing and Machine Learning, in an efficient, data-economical, generalizable way, where both the physical system and the algorithm matter
Guided rewriting and constraint satisfaction for parallel GPU code generation
Graphics Processing Units (GPUs) are notoriously hard to optimise for manually due to their scheduling and memory hierarchies. What is needed are good automatic code generators and optimisers for such parallel hardware. Functional approaches such as Accelerate, Futhark and LIFT leverage a high-level algorithmic Intermediate Representation (IR) to expose parallelism and abstract the implementation details away from the user. However, producing efficient code for a given accelerator remains challenging. Existing code generators depend on the user input to choose a subset of hard-coded optimizations or automated exploration of implementation search space. The former suffers from the lack of extensibility, while the latter is too costly due to the size of the search space. A hybrid approach is needed, where a space of valid implementations is built automatically and explored with the aid of human expertise.
This thesis presents a solution combining user-guided rewriting and automatically generated constraints to produce high-performance code. The first contribution is an automatic tuning technique to find a balance between performance and memory consumption. Leveraging its functional patterns, the LIFT compiler is empowered to infer tuning constraints and limit the search to valid tuning combinations only.
Next, the thesis reframes parallelisation as a constraint satisfaction problem. Parallelisation constraints are extracted automatically from the input expression, and a solver is used to identify valid rewriting. The constraints truncate the search space to valid parallel mappings only by capturing the scheduling restrictions of the GPU in the context of a given program. A synchronisation barrier insertion technique is proposed to prevent data races and improve the efficiency of the generated parallel mappings.
The final contribution of this thesis is the guided rewriting method, where the user encodes a design space of structural transformations using high-level IR nodes called rewrite points. These strongly typed pragmas express macro rewrites and expose design choices as explorable parameters. The thesis proposes a small set of reusable rewrite points to achieve tiling, cache locality, data reuse and memory optimisation.
A comparison with the vendor-provided handwritten kernel ARM Compute Library and the TVM code generator demonstrates the effectiveness of this thesis' contributions. With convolution as a use case, LIFT-generated direct and GEMM-based convolution implementations are shown to perform on par with the state-of-the-art solutions on a mobile GPU. Overall, this thesis demonstrates that a functional IR yields well to user-guided and automatic rewriting for high-performance code generation
AI in drug discovery and its clinical relevance
The COVID-19 pandemic has emphasized the need for novel drug discovery process. However, the journey from conceptualizing a drug to its eventual implementation in clinical settings is a long, complex, and expensive process, with many potential points of failure. Over the past decade, a vast growth in medical information has coincided with advances in computational hardware (cloud computing, GPUs, and TPUs) and the rise of deep learning. Medical data generated from large molecular screening profiles, personal health or pathology records, and public health organizations could benefit from analysis by Artificial Intelligence (AI) approaches to speed up and prevent failures in the drug discovery pipeline. We present applications of AI at various stages of drug discovery pipelines, including the inherently computational approaches of de novo design and prediction of a drug's likely properties. Open-source databases and AI-based software tools that facilitate drug design are discussed along with their associated problems of molecule representation, data collection, complexity, labeling, and disparities among labels. How contemporary AI methods, such as graph neural networks, reinforcement learning, and generated models, along with structure-based methods, (i.e., molecular dynamics simulations and molecular docking) can contribute to drug discovery applications and analysis of drug responses is also explored. Finally, recent developments and investments in AI-based start-up companies for biotechnology, drug design and their current progress, hopes and promotions are discussed in this article.Ā
Other InformationPublished in:HeliyonLicense: https://creativecommons.org/licenses/by/4.0/See article on publisher's website: https://doi.org/10.1016/j.heliyon.2023.e17575Ā </p
Advances and Applications of DSmT for Information Fusion. Collected Works, Volume 5
This ļ¬fth volume on Advances and Applications of DSmT for Information Fusion collects theoretical and applied contributions of researchers working in different ļ¬elds of applications and in mathematics, and is available in open-access. The collected contributions of this volume have either been published or presented after disseminating the fourth volume in 2015 in international conferences, seminars, workshops and journals, or they are new. The contributions of each part of this volume are chronologically ordered.
First Part of this book presents some theoretical advances on DSmT, dealing mainly with modiļ¬ed Proportional Conļ¬ict Redistribution Rules (PCR) of combination with degree of intersection, coarsening techniques, interval calculus for PCR thanks to set inversion via interval analysis (SIVIA), rough set classiļ¬ers, canonical decomposition of dichotomous belief functions, fast PCR fusion, fast inter-criteria analysis with PCR, and improved PCR5 and PCR6 rules preserving the (quasi-)neutrality of (quasi-)vacuous belief assignment in the fusion of sources of evidence with their Matlab codes.
Because more applications of DSmT have emerged in the past years since the apparition of the fourth book of DSmT in 2015, the second part of this volume is about selected applications of DSmT mainly in building change detection, object recognition, quality of data association in tracking, perception in robotics, risk assessment for torrent protection and multi-criteria decision-making, multi-modal image fusion, coarsening techniques, recommender system, levee characterization and assessment, human heading perception, trust assessment, robotics, biometrics, failure detection, GPS systems, inter-criteria analysis, group decision, human activity recognition, storm prediction, data association for autonomous vehicles, identiļ¬cation of maritime vessels, fusion of support vector machines (SVM), Silx-Furtif RUST code library for information fusion including PCR rules, and network for ship classiļ¬cation.
Finally, the third part presents interesting contributions related to belief functions in general published or presented along the years since 2015. These contributions are related with decision-making under uncertainty, belief approximations, probability transformations, new distances between belief functions, non-classical multi-criteria decision-making problems with belief functions, generalization of Bayes theorem, image processing, data association, entropy and cross-entropy measures, fuzzy evidence numbers, negator of belief mass, human activity recognition, information fusion for breast cancer therapy, imbalanced data classiļ¬cation, and hybrid techniques mixing deep learning with belief functions as well
Model-based deep autoencoders for clustering single-cell RNA sequencing data with side information
Clustering analysis has been conducted extensively in single-cell RNA sequencing (scRNA-seq) studies. scRNA-seq can profile tens of thousands of genes\u27 activities within a single cell. Thousands or tens of thousands of cells can be captured simultaneously in a typical scRNA-seq experiment. Biologists would like to cluster these cells for exploring and elucidating cell types or subtypes. Numerous methods have been designed for clustering scRNA-seq data. Yet, single-cell technologies develop so fast in the past few years that those existing methods do not catch up with these rapid changes and fail to fully fulfil their potential. For instance, besides profiling transcription expression levels of genes, recent single-cell technologies can capture other auxiliary information at the single-cell level, such as protein expression (multi-omics scRNA-seq) and cells\u27 spatial location information (spatial-resolved scRNA-seq). Most existing clustering methods for scRNA-seq are performed in an unsupervised manner and fail to exploit available side information for optimizing clustering performance.
This dissertation focuses on developing novel computational methods for clustering scRNA-seq data. The basic models are built on a deep autoencoder (AE) framework, which is coupled with a ZINB (zero-inflated negative binomial) loss to characterize the zero-inflated and over-dispersed scRNA-seq count data. To integrate multi-omics scRNA-seq data, a multimodal autoencoder (MAE) is employed. It applies one encoder for the multimodal inputs and two decoders for reconstructing each omics of data. This model is named scMDC (Single-Cell Multi-omics Deep Clustering). Besides, it is expected that cells in spatial proximity tend to be of the same cell types. To exploit cellular spatial information available for spatial-resolved scRNA-seq (sp-scRNA-seq) data, a novel model, DSSC (Deep Spatial-constrained Single-cell Clustering), is developed. DSSC integrates the spatial information of cells into the clustering process by two steps: 1) the spatial information is encoded by using a graphical neural network model; 2) cell-to-cell constraints are built based on the spatially expression pattern of the marker genes and added in the model to guide the clustering process. DSSC is the first model which can utilize the information from both the spatial coordinates and the marker genes to guide the cell/spot clustering. For both scMDC and DSSC, a clustering loss is optimized on the bottleneck layer of autoencoder along with the learning of feature representation. Extensive experiments on both simulated and real datasets demonstrate that scMDC and DSSC boost clustering performance significantly while costing no extra time and space during the training process. These models hold great promise as valuable tools for harnessing the full potential of state-of-the-art single-cell data
Computational Approaches to Drug Profiling and Drug-Protein Interactions
Despite substantial increases in R&D spending within the pharmaceutical industry, denovo drug design has become a time-consuming endeavour. High attrition rates led to a
long period of stagnation in drug approvals. Due to the extreme costs associated with
introducing a drug to the market, locating and understanding the reasons for clinical failure
is key to future productivity. As part of this PhD, three main contributions were made in
this respect. First, the web platform, LigNFam enables users to interactively explore
similarity relationships between ādrug likeā molecules and the proteins they bind. Secondly,
two deep-learning-based binding site comparison tools were developed, competing with
the state-of-the-art over benchmark datasets. The models have the ability to predict offtarget interactions and potential candidates for target-based drug repurposing. Finally, the
open-source ScaffoldGraph software was presented for the analysis of hierarchical scaffold
relationships and has already been used in multiple projects, including integration into a
virtual screening pipeline to increase the tractability of ultra-large screening experiments.
Together, and with existing tools, the contributions made will aid in the understanding of
drug-protein relationships, particularly in the fields of off-target prediction and drug
repurposing, helping to design better drugs faster
Tensor-variate machine learning on graphs
Traditional machine learning algorithms are facing significant challenges as the world enters the era of big data, with a dramatic expansion in volume and range of applications and an increase in the variety of data sources. The large- and multi-dimensional nature of data often increases the computational costs associated with their processing and raises the risks of model over-fitting - a phenomenon known as the curse of dimensionality. To this end, tensors have become a subject of great interest in the data analytics community, owing to their remarkable ability to super-compress high-dimensional data into a low-rank format, while retaining the original data structure and interpretability. This leads to a significant reduction in computational costs, from an exponential complexity to a linear one in the data dimensions.
An additional challenge when processing modern big data is that they often reside on irregular domains and exhibit relational structures, which violates the regular grid assumptions of traditional machine learning models. To this end, there has been an increasing amount of research in generalizing traditional learning algorithms to graph data. This allows for the processing of graph signals while accounting for the underlying relational structure, such as user interactions in social networks, vehicle flows in traffic networks, transactions in supply chains, chemical bonds in proteins, and trading data in financial networks, to name a few.
Although promising results have been achieved in these fields, there is a void in literature when it comes to the conjoint treatment of tensors and graphs for data analytics. Solutions in this area are increasingly urgent, as modern big data is both large-dimensional and irregular in structure. To this end, the goal of this thesis is to explore machine learning methods that can fully exploit the advantages of both tensors and graphs. In particular, the following approaches are introduced: (i) Graph-regularized tensor regression framework for modelling high-dimensional data while accounting for the underlying graph structure; (ii) Tensor-algebraic approach for computing efficient convolution on graphs; (iii) Graph tensor network framework for designing neural learning systems which is both general enough to describe most existing neural network architectures and flexible enough to model large-dimensional data on any and many irregular domains. The considered frameworks were employed in several real-world applications, including air quality forecasting, protein classification, and financial modelling. Experimental results validate the advantages of the proposed methods, which achieved better or comparable performance against state-of-the-art models. Additionally, these methods benefit from increased interpretability and reduced computational costs, which are crucial for tackling the challenges posed by the era of big data.Open Acces
Multi-output Gaussian Processes for Large-scale Multi-class Classification and Hierarchical Data
Multi-output Gaussian processes (MOGPs) can concurrently deal with multiple tasks by
exploiting the correlation between different outputs. MOGPs have been mostly used for
multi-output regression datasets, where the responses of each output are continuous values.
However, MOGPs have inferior performance in some complex structured datasets. For
example, MOGPs demand a large computational complexity in large-scale multi-class
classification. The most common type of data in multi-class classification problems consists
of image data, and MOGPs are not specifically designed to handle image datasets so MOGPs
have poor performance on image data that has the nature of high dimensionality. Most
applications of MOGPs are restricted to regression problems with a reduced number of
outputs; and particularly, MOGPs present a limited performance on hierarchical datasets,
i.e., datasets where the observations are connected to each other by means of parent-child
relationships forming a tree structure.
In this thesis, we address the aforementioned issues by proposing three new extensions
of MOGPs separately. First, we develop a novel MOGP model to deal with large-scale multiclass
classification by subsampling both training data sets and classes in each output. Second,
we propose a novel model to deal with image input data sets by incorporating a convolutional
kernel, which can effectively capture information from images, into our developed model
above. Finally, we present a new hierarchical MOGP model with latent variables to handle
hierarchical datasets, where we use a hierarchical kernel function to capture the correlation
within hierarchical data structures and use latent variables to explore dependencies between
outputs.
The new models are applied in various synthetic and real datasets. The results of this thesis
indicate that our proposed models can improve prediction performance in corresponding
datasets
Data-driven deep-learning methods for the accelerated simulation of Eulerian fluid dynamics
Deep-learning (DL) methods for the fast inference of the temporal evolution of ļ¬uid-dynamics systems, based on the previous recognition of features underlying large sets of ļ¬uid-dynamics data, have been studied. Speciļ¬cally, models based on convolution neural networks (CNNs) and graph neural networks (GNNs) were proposed and discussed.
A U-Net, a popular fully-convolutional architecture, was trained to infer wave dynamics on liquid surfaces surrounded by walls, given as input the system state at previous time-points. A term for penalising the error of the spatial derivatives was added to the loss function, which resulted in a suppression of spurious oscillations and a more accurate location and length of the
predicted wavefronts. This model proved to accurately generalise to complex wall geometries not seen during training.
As opposed to the image data-structures processed by CNNs, graphs oļ¬er higher freedom on how data is organised and processed. This motivated the use of graphs to represent the state of ļ¬uid-dynamic systems discretised by unstructured sets of nodes, and GNNs to process such graphs. Graphs have enabled more accurate representations of curvilinear geometries and higher resolution placement exclusively in areas where physics is more challenging to resolve. Two novel
GNN architectures were designed for ļ¬uid-dynamics inference: the MuS-GNN, a multi-scale GNN, and the REMuS-GNN, a rotation-equivariant multi-scale GNN. Both architectures work by repeatedly passing messages from each node to its nearest nodes in the graph. Additionally, lower-resolutions graphs, with a reduced number of nodes, are deļ¬ned from the original graph,
and messages are also passed from ļ¬ner to coarser graphs and vice-versa. The low-resolution graphs allowed for eļ¬ciently capturing physics encompassing a range of lengthscales.
Advection and ļ¬uid ļ¬ow, modelled by the incompressible Navier-Stokes equations, were the two types of problems used to assess the proposed GNNs. Whereas a single-scale GNN was suļ¬cient to achieve high generalisation accuracy in advection simulations, ļ¬ow simulation highly beneļ¬ted from an increasing number of low-resolution graphs. The generalisation and long-term accuracy of these simulations were further improved by the REMuS-GNN architecture, which
processes the system state independently of the orientation of the coordinate system thanks to a rotation-invariant representation and carefully designed components. To the best of the authorās knowledge, the REMuS-GNN architecture was the ļ¬rst rotation-equivariant and multi-scale GNN.
The simulations were accelerated between one (in a CPU) and three (in a GPU) orders of magnitude with respect to a CPU-based numerical solver. Additionally, the parallelisation of multi-scale GNNs resulted in a close-to-linear speedup with the number of CPU cores or GPUs.Open Acces
- ā¦