| Revving up 13C NMR shielding predictions across chemical space: benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules A Gupta, S Chakraborty, R Ramakrishnan Machine Learning: Science and Technology 2 (3), 035010, 2021 | 22 | 2021 |
| Critical benchmarking of popular composite thermochemistry models and density functional approximations on a probabilistically pruned benchmark dataset of formation enthalpies SK Das, S Chakraborty, R Ramakrishnan The Journal of Chemical Physics 154 (4), 2021 | 16 | 2021 |
| The chemical space of B, N-substituted polycyclic aromatic hydrocarbons: Combinatorial enumeration and high-throughput first-principles modeling S Chakraborty, P Kayastha, R Ramakrishnan The Journal of chemical physics 150 (11), 2019 | 16 | 2019 |
| Data-driven modeling of S→ S1 excitation energy in the BODIPY chemical space: High-throughput computation, quantum machine learning, and inverse design A Gupta, S Chakraborty, D Ghosh, R Ramakrishnan The Journal of Chemical Physics 155 (24), 2021 | 11 | 2021 |
| Guided diffusion for inverse molecular design T Weiss, E Mayo Yanes, S Chakraborty, L Cosmo, AM Bronstein, ... Nature Computational Science 3 (10), 873-882, 2023 | 10 | 2023 |
| Troubleshooting unstable molecules in chemical space S Senthil, S Chakraborty, R Ramakrishnan Chemical science 12 (15), 5566-5573, 2021 | 8 | 2021 |
| The resolution-vs.-accuracy dilemma in machine learning modeling of electronic excitation spectra P Kayastha, S Chakraborty, R Ramakrishnan Digital Discovery 1 (5), 689-702, 2022 | 4 | 2022 |
| COMPAS-2: a dataset of cata-condensed hetero-polycyclic aromatic systems E Mayo Yanes, S Chakraborty, R Gershoni-Poranne Scientific Data 11 (1), 97, 2024 | 1 | 2024 |
| Understanding the Role of Intramolecular Ion-Pair Interactions in Conformational Stability Using an Ab Initio Thermodynamic Cycle S Chakraborty, K Mandal, R Ramakrishnan The Journal of Physical Chemistry B 127 (3), 648-660, 2023 | | 2023 |
| Stereo-electronic factors influencing the stability of hydroperoxyalkyl radicals: transferability of chemical trends across hydrocarbons and ab initio methods SC Kandpal, KP Otukile, S Jindal, S Senthil, C Matthews, S Chakraborty, ... Physical Chemistry Chemical Physics 25 (40), 27302-27320, 2023 | | 2023 |
| All Hands on Deck: Accelerating Ab Initio Thermochemistry via Wavefunction Approximations SK Das, S Senthil, S Chakraborty, R Ramakrishnan | | 2021 |
Raghunathan RamakrishnanAssociate Professor, Tata Institute of Fundamental Research, Hyderabad, IndiaVerified email at tifrh.res.in
