456 research outputs found
LIPIcs, Volume 251, ITCS 2023, Complete Volume
LIPIcs, Volume 251, ITCS 2023, Complete Volum
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 ‘drug like’ 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
Seamless Multimodal Biometrics for Continuous Personalised Wellbeing Monitoring
Artificially intelligent perception is increasingly present in the lives of
every one of us. Vehicles are no exception, (...) In the near future, pattern
recognition will have an even stronger role in vehicles, as self-driving cars
will require automated ways to understand what is happening around (and within)
them and act accordingly. (...) This doctoral work focused on advancing
in-vehicle sensing through the research of novel computer vision and pattern
recognition methodologies for both biometrics and wellbeing monitoring. The
main focus has been on electrocardiogram (ECG) biometrics, a trait well-known
for its potential for seamless driver monitoring. Major efforts were devoted to
achieving improved performance in identification and identity verification in
off-the-person scenarios, well-known for increased noise and variability. Here,
end-to-end deep learning ECG biometric solutions were proposed and important
topics were addressed such as cross-database and long-term performance,
waveform relevance through explainability, and interlead conversion. Face
biometrics, a natural complement to the ECG in seamless unconstrained
scenarios, was also studied in this work. The open challenges of masked face
recognition and interpretability in biometrics were tackled in an effort to
evolve towards algorithms that are more transparent, trustworthy, and robust to
significant occlusions. Within the topic of wellbeing monitoring, improved
solutions to multimodal emotion recognition in groups of people and
activity/violence recognition in in-vehicle scenarios were proposed. At last,
we also proposed a novel way to learn template security within end-to-end
models, dismissing additional separate encryption processes, and a
self-supervised learning approach tailored to sequential data, in order to
ensure data security and optimal performance. (...)Comment: Doctoral thesis presented and approved on the 21st of December 2022
to the University of Port
Efficient Memory-Enhanced Transformer for Long-Document Summarization in Low-Resource Regimes
Long document summarization poses obstacles to current generative transformer-based models because of the broad context to process and understand. Indeed, detecting long-range dependencies is still challenging for today’s state-of-the-art solutions, usually requiring model expansion at the cost of an unsustainable demand for computing and memory capacities. This paper introduces Emma, a novel efficient memory-enhanced transformer-based architecture. By segmenting a lengthy input into multiple text fragments, our model stores and compares the current chunk with previous ones, gaining the capability to read and comprehend the entire context over the whole document with a fixed amount of GPU memory. This method enables the model to deal with theoretically infinitely long documents, using less than 18 and 13 GB of memory for training and inference, respectively. We conducted extensive performance analyses and demonstrate that Emma achieved competitive results on two datasets of different domains while consuming significantly less GPU memory than competitors do, even in low-resource settings
Learning representations for effective and explainable software bug detection and fixing
Software has an integral role in modern life; hence software bugs, which undermine software quality and reliability, have substantial societal and economic implications. The advent of machine learning and deep learning in software engineering has led to major advances in bug detection and fixing approaches, yet they fall short of desired precision and recall. This shortfall arises from the absence of a \u27bridge,\u27 known as learning code representations, that can transform information from source code into a suitable representation for effective processing via machine and deep learning.
This dissertation builds such a bridge. Specifically, it presents solutions for effectively learning code representations using four distinct methods?context-based, testing results-based, tree-based, and graph-based?thus improving bug detection and fixing approaches, as well as providing developers insight into the foundational reasoning. The experimental results demonstrate that using learning code representations can significantly enhance explainable bug detection and fixing, showcasing the practicability and meaningfulness of the approaches formulated in this dissertation toward improving software quality and reliability
- …