Quantum computers can in principle solve certain problems exponentially more quickly than
their classical counterparts. We have not yet reached the advent of useful quantum …

Motivation. Predicting the native state of a protein has long been considered a gateway
problem for understanding protein folding. Recent advances in structural modeling driven by …

Molecular discovery seeks to generate chemical species tailored to very specific needs. In
this paper, we present ORGANIC, a framework based on Objective-Reinforced Generative …

In unsupervised data generation tasks, besides the generation of a sample based on
previous observations, one would often like to give hints to the model in order to bias the …

Ab initio quantum chemistry is an independent source of information supplying an ever
widening group of experimental chemists. However, bridging the gap between these ab initio …

The Membranome database provides comprehensive structural information on single‐pass (ie,
bitopic) membrane proteins from six evolutionarily distant organisms, including protein–…

Protein representations from deep language models have yielded state-of-the-art performance
across many tasks in computational protein engineering. In recent years, progress has …

CC and CXC-chemokines are the primary drivers of chemotaxis in inflammation, but chemokine
network redundancy thwarts pharmacological intervention. Tick evasins promiscuously …

Engineering new molecules with desirable functions and properties has the potential to extend
our ability to engineer proteins beyond what nature has so far evolved. Advances in the …

… Carlos Outeiral … Carlos Outeiral & Charlotte M. Deane … Carlos Outeiral …