IT University of Copenhagen

Unlocking Scalable Ligand Residence Time Predictions with Koffee Unbinding Kinetics Simulations

A great number of drug discovery programs fail due to poor in vivo efficacy and ADMET liabilities. On- and off-target ligand residence times can act as important drivers of these problems. While modern experimental techniques have made measuring compound kinetics data more routin...

Compositional Neural-Cyber-Physical System Verification in the Interactive Theorem Prover of Your Choice

Formal verification of neuro-symbolic cyber-physical systems, such as drones, medical devices and robots, is complicated. Neural components must be trained to be optimal with respect to the available data as well as the safety specifications, and then verified using specialised s...

A cross-cultural survey of Indigenous views on interspecies communication – Towards a consilience with scientific knowledge

Communication serves as a pivotal means for mutual understanding beyond species boundaries. Definitions of interspecific communication – particularly between humans and non-human organisms – vary not only across research disciplines, but also across cultures and societies driven...

Hyperbolic confinement: self-assembly of asymmetric diblock co-polymers on triply periodic minimal surfaces

Abstract We investigate the self-assembly of compositionally asymmetric AB diblock co-polymers confined to thin hyperbolic films on the three cubic minimal surfaces: the primitive, the diamond and the gyroid. To analyse and quantify the assemblies, we use a computational pipeline...

Navigating the Battlefield: How Social Media Platforms Respond to Governance Demands From Legitimacy Communities in Geopolitical Conflicts

ABSTRACT Social media platforms have become central actors in governing online speech during geopolitical conflicts, navigating complex governance demands from diverse stake‐holding communities including states, civil society, and users. This paper explores these dynamics through...

A tale of ten cities: data bias in human mobility is pervasive and highly location specific

Abstract Large-scale human mobility datasets play increasingly critical roles in many algorithmic systems, business processes, and policy decisions. Unfortunately, there has been little focus on understanding bias and other fundamental shortcomings of these datasets and how they...