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Olexandr Isayev 🇺🇦 🇺🇸
olexandr.bsky.social
did:plc:xsmgc7iugecp6orzxqdcvv66
AIMNet2-Pd enables rapid computational studies of Pd-catalyzed cross-coupling reactions by replacing computationally expensive QM calculations with a neural network while maintaining high accuracy (within 1-2 kcal mol⁻¹ and ~0.1 Å compared to reference quantum mechanics calculations).
2025-03-18T14:12:43.657Z