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Nature Computational Science
Scopus
ISSN 2662-8457 · Nature Portfolio · 12 artikel di indeks
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Artikel Jurnal
Structure-based drug design with equivariant diffusion models
Structure-based drug design (SBDD) aims to design small-molecule ligands that bind with high affinity and specificity to pre-determined protein targets. Generative SBDD methods leverage structural data of drugs with their protein targets to propose new drug candidates. However, most existing…
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Artikel Jurnal Teks lengkap
Human-like intuitive behavior and reasoning biases emerged in large language models but disappeared in ChatGPT
Abstract We design a battery of semantic illusions and cognitive reflection tests, aimed to elicit intuitive yet erroneous responses. We administer these tasks, traditionally used to study reasoning and decision-making in humans, to OpenAI’s generative pre-trained transformer model family. The…
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Artikel Jurnal Teks lengkap
Opportunities for neuromorphic computing algorithms and applications
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Artikel Jurnal Teks lengkap
A universal graph deep learning interatomic potential for the periodic table
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Artikel Jurnal Teks lengkap
Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation
The marriage of density functional theory (DFT) and deep-learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent the DFT Hamiltonian (DeepH) of crystalline materials, aiming to bypass the computationally…
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Artikel Jurnal Teks lengkap
A probabilistic graphical model foundation for enabling predictive digital twins at scale