nabla^2DFT: A Universal Quantum Chemistry Dataset of Drug-Like
  Molecules and a Benchmark for Neural Network Potentials
Authors: name: Kuzma Khrabrov; name: Anton Ber; name: Artem Tsypin; name: Konstantin Ushenin; name: Egor Rumiantsev; name: Alexander Telepov; name: Dmitry Protasov; name: Ilya Shenbin; name: Anton Alekseev; name: Mikhail Shirokikh; name: Sergey Nikolenko; name: Elena Tutubalina; name: Artur Kadurin
Published: 2024-06-20 14:14:59

Abstract: Methods of computational quantum chemistry provide accurate approximations of
molecular properties crucial for computer-aided drug discovery and other areas
of chemical science. However, high computational complexity limits the
scalability of their applications. Neural network potentials (NNPs) are a
promising alternative to quantum chemistry methods, but they require large and
diverse datasets for training. This work presents a new dataset and benchmark
called nabla^2DFT that is based on the nablaDFT. It contains twice as much
molecular structures, three times more conformations, new data types and tasks,
and state-of-the-art models. The dataset includes energies, forces, 17
molecular properties, Hamiltonian and overlap matrices, and a wavefunction
object. All calculations were performed at the DFT level
(omegaB97X-D/def2-SVP) for each conformation. Moreover, nabla^2DFT is the
first dataset that contains relaxation trajectories for a substantial number of
drug-like molecules. We also introduce a novel benchmark for evaluating NNPs in
molecular property prediction, Hamiltonian prediction, and conformational
optimization tasks. Finally, we propose an extendable framework for training
NNPs and implement 10 models within it.