9 papers · ranked by Valyu relevance
Authors not listed
Machine olfaction—the artificial replication of the sense of smell—faces significant challenges due to the absence of large, standardized training datasets. Unlike vision, language, and audio models, which benefit from extensive corpora such as ImageNet, GLUE, and AudioSet, olfaction lacks scaled equivalents and…
Authors not listed
Terminally labeled DNA oligonucleotides have wide applications in modern biology and biotechnological applications. It has been observed that the fluorescent intensity of light released from these fluorescent labels is heavily influenced by the terminal sequence of nucleotides. Recent studies have assayed and published…
Authors not listed
Metastable states and the conformational transitions in between them are key to understanding dynamical behaviour and function of large-scale molecular systems. By combining basic dimensionality reduction techniques with a state-of-the art approximation of the Koopman operator associated to molecular dynamics…
Authors not listed
Finding the most stable adsorption geometry of a flexible molecule on a catalytic surface remains a key challenge due to the high dimensionality and ruggedness of the potential energy surface. We present a Gradient-Enhanced Genetic Algorithm (GE-GA) for the global optimization of adsorbate–surface configurations…
Authors not listed
Atomistic simulations provide essential mechanistic insights into chemical processes, yet many important phenomena in chemistry and materials science occur on timescales that are inaccessible to molecular dynamics. Existing computational approaches force a choice between atomic resolution on relatively short timescales…
Authors not listed
Knowledge of the reaction rate constants can be vital in understanding electrochemical reaction mechanisms and their rate-determining processes. Although first-principles methods, such as density functional theory (DFT), provide valuable insight into reaction free energies and rate constants, they commonly use…
Authors not listed
Exploring the potential energy surface to sample transition state regions is crucial to understand the atomic processes that govern chemical reactivity. Ideally, the exploration does not require any collective variables that are based on prior chemical domain knowledge. With this in mind, we adapt the stochastic saddle…
Authors not listed
The combinatorial explosion inherent to multi-component systems limits their experimental exploration and ultimately chemical discovery. Here, we introduce a statistics-based group-testing strategy, which we couple with luminescence quenching assays to efficiently identify cooperative molecular interactions. Utilizing…
Authors not listed
The Hidden Subgroup Problem (HSP) unifies several landmark quantum algorithms, yet systematic exploration of its variants and modern applications has slowed. This paper revives HSP-based algorithm design by examining new group structures with direct relevance to post-quantum cryptography, lattice problems, and…