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Radiopharmaceutical therapies are expanding rapidly, but clinical evidence generation is limited by operational constraints and biological heterogeneity in radiopharmaceutical delivery and radiation risk. Virtual theranostic trials can run…
Excited-state molecular dynamics (ESMD) simulations near conical intersections (CIs) pose significant challenges when using machine learning potentials (MLPs). Although MLPs have gained recognition for their integration into mixed…
There is an unmet need to develop medications or drug combinations which can stop advancement of NASH to liver cirrhosis and HCC. Therefore, identifying key biomarkers based on overall survival and the exploring biological processes…
Combining clinical and omics data can improve both daily clinical routines and research to gain more insights into complex medical procedures. We present the results of our first phase in a multi-year collaboration with analysts and…
In this thesis, we propose to tackle this important issue by designing and realizing a novel nano-optical device based on the use of a photonic crystal (PC) structure to generate an efficient coupling between the external source and a NA.…
The phase diagram for a lattice system of biaxial molecules possessing $D_{2h}$ symmetry and interacting with Straley's quadrupolar pair potential in Sonnet-Virga-Durand parameterization [A. M. Sonnet, E. G. Virga, and G. E. Durand, Phys.…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
We propose a frequentist adaptive phase 2 trial design to evaluate the safety and efficacy of three treatment regimens (doses) compared to placebo for four types of helminth (worm) infections. This trial will be carried out in four…
We propose a framework for building patient-specific treatment recommendation models, building on the large recent literature on learning patient-level causal models and inspired by the target trial paradigm of Hernan and Robins. We focus…
Liver cirrhosis is a major global health problem causing millions of deaths annually, and timely detection with aggressive treatment can significantly improve patients' quality of life. Modelling complex diseases from biomedical data is…
Neural Architecture Search (NAS) provides state-of-the-art results when trained on well-curated datasets with annotated labels. However, annotating data or even having balanced number of samples can be a luxury for practitioners from…
A first principle prediction of the binary nanoparticle phase diagram assembled by solvent evaporation has eluded theoretical approaches. In this paper, we show that a binary system interacting through Lennard-Jones (LJ) potential contains…
Earlier theory and measurements show that nanomechanical electron shuttles can work as ratchets for radio-frequency rectification, but its performance was hard to predict so far. This paper focuses on the coupled shuttles which can…
Automated segmentation of liver lesions on non-contrast computed tomography (NCCT) is clinically important but fundamentally challenging, particularly in low-resource settings across Africa and Asia where contrast agents are frequently…
Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N$^2$AMD which employs an E(3)-equivariant deep neural…
We study a Stackelberg strategy subject to the evolutionary linearized micropolar fluids equations in domains with moving boundaries, considering a Nash multi-objective equilibrium (non necessarily cooperative) for the "follower players"…
We study interaction-driven quantum phases in a two-dimensional generalized Su-Schrieffer-Heeger (SSH) defined on a square lattice with inequivalent nearest-neighbor hopping, next-nearest-neighbor hopping and a staggered on-site potential.…
Electrocatalysis plays a crucial role in realizing the transition towards green energy, driving research directions from hydrogen generation to carbon dioxide reduction. Understanding electrochemical reactions is crucial to improve their…
We consider the phase separation of binary fluids in contact with a surface which is preferentially wetted by one of the components of the mixture. We review the results available for this problem and present new numerical results obtained…
An exactly solvable model based on the topology of a protein native state is applied to identify bottlenecks and key-sites for the folding of HIV-1 Protease. The predicted sites are found to correlate well with clinical data on resistance…