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pro vyhledávání: '"Medina, José"'
Autor:
Fallani, Alessio, Nugmanov, Ramil, Arjona-Medina, Jose, Wegner, Jörg Kurt, Tkatchenko, Alexandre, Chernichenko, Kostiantyn
We evaluate the impact of pretraining Graph Transformer architectures on atom-level quantum-mechanical features for the modeling of absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of drug-like compounds. We compare th
Externí odkaz:
http://arxiv.org/abs/2410.08024
Autor:
Arjona-Medina, Jose, Nugmanov, Ramil
Despite the rapid and significant advancements in deep learning for Quantitative Structure-Activity Relationship (QSAR) models, the challenge of learning robust molecular representations that effectively generalize in real-world scenarios to novel co
Externí odkaz:
http://arxiv.org/abs/2405.14837
Let $M^{(k)}_{d}(n)$ be the manifold of $n$-tuples $(x_1,\ldots,x_n)\in(\mathbb{R}^d)^n$ having non-$k$-equal coordinates. We show that, for $d\geq2$, $M^{(3)}_{d}(n)$ is rationally formal if and only if $n\leq 6$. This stands in sharp contrast with
Externí odkaz:
http://arxiv.org/abs/2401.01449