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Discovering the 3D atomic structure of molecules such as proteins and viruses is a fundamental research problem in biology and medicine. Electron Cryomicroscopy (Cryo-EM) is a promising vision-based technique for structure estimation which…
The importance of low power consumption is widely acknowledged due to the increasing use of portable devices, which require minimizing the consumption of energy. The energy in a computational system depends heavily on the software being…
In recent years, the Edge Computing (EC) paradigm has emerged as an enabling factor for developing technologies like the Internet of Things (IoT) and 5G networks, bridging the gap between Cloud Computing services and end-users, supporting…
Drug discovery is a multi-stage process that comprises two costly major steps: pre-clinical research and clinical trials. Among its stages, lead optimization easily consumes more than half of the pre-clinical budget. We propose a combined…
Simulating charge and energy transfer in extended molecular networks requires an effective model to include the environment because it significantly affects the quantum dynamics. A prototypical effect known as Environment-Assisted Quantum…
Modern 3D Computer-Aided-Design (CAD) systems use mainly two types of geometric models. Classically, objects are defined by a Boundary Representation (B-Rep), where only the objects' surfaces with their corresponding edges and nodes are…
Ecological processes may exhibit memory to past disturbances affecting the resilience of ecosystems to future disturbance. Understanding the role of ecological memory in shaping ecosystem responses to disturbance under global change is a…
As large-scale data processing workloads continue to grow, their carbon footprint raises concerns. Prior research on carbon-aware schedulers has focused on shifting computation to align with availability of low-carbon energy, but these…
Today's systems are overwhelmingly designed to move data to computation. This design choice goes directly against at least three key trends in systems that cause performance, scalability and energy bottlenecks: (1) data access from memory…
This paper solves a new class of optimization problems under uncertainty, called Probable Event Constrained Optimization (PECO), which optimizes an objective function of decision variables and subjects to a set of Probable Event Constraints…
In this talk I discuss the general question of the portability of Molecular Dynamics codes for diffusive systems on parallel computers of the APE family. The intrinsic single precision arithmetics of the today available APE platforms does…
Low-temperature plasmas are essential to both fundamental scientific research and critical industrial applications. As in many areas of science, numerical simulations have become a vital tool for uncovering new physical phenomena and…
With the demonstrated ability to perform calculations in seconds that would take classical supercomputers thousands of years, quantum computers namely hold the promise of radically advancing sustainable IT. However, quantum computers face…
Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases exponentially with system size. As fully fault-tolerant…
Entropy and free-energy estimation are key in thermodynamic characterization of simulated systems ranging from spin models through polymers, colloids, protein structure, and drug-design. Current techniques suffer from being model specific,…
Molecular dynamics simulations hold great promise for providing insight into the microscopic behavior of complex molecular systems. However, their effectiveness is often constrained by long timescales associated with rare events. Enhanced…
Nanotechnology is a so-called key-emerging technology that opens a new world of technological innovation. The novelty of engineered nanomaterials (ENMs) raises concern over their possible adverse effect to man and the environment.…
Particle-in-cell methods with stochastic collision models are commonly used to simulate collisional plasma dynamics, with applications ranging from hypersonic flight to semiconductor manufacturing. Code verification of such methods is…
Any organism is embedded in an environment that changes over time. The timescale for and statistics of environmental change, the precision with which the organism can detect its environment, and the costs and benefits of particular protein…
The need to reduce datacenter carbon footprint is urgent. While many sustainability techniques have been proposed, they are often evaluated in isolation, using limited setups or analytical models that overlook real-world dynamics and…