Rumiantsev, Egor

1. Fast and flexible long-range models for atomistic machine learning
   2024/12/04 by Philip Loche, Loche, Philip, Kevin K. Huguenin-Dumittan +13 · 1 voice · 10 citations
   #physics.chem-ph
2. Gradual Optimization Learning for Conformational Energy Minimization
   2023/11/05 by Artem Tsypin, Leonid Ugadiarov, Tsypin, Artem +17 · 3 citations
   Chemistry · Computer Science · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Various Chemistry Research Topics
3. ∇²DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials
   2024/06/20 by Kuzma Khrabrov, Khrabrov, Kuzma, Anton Ber +23 · 3 citations
   Chemistry · Computer Science · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Various Chemistry Research Topics
4. Learning Long-Range Representations with Equivariant Messages
   2025/07/25 by Egor Rumiantsev, Rumiantsev, Egor, Marcel F. Langer +7 · 2 citations
   Computer Science · Materials Science · Physics and Astronomy · #Advanced Graph Neural Networks #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Quantum many-body systems