| { |
| "field_id": "F038", |
| "field": "computational chemistry", |
| "directions": [ |
| { |
| "direction_id": "G0", |
| "name": "Learning for electronic-structure calculations", |
| "scope": "Use learning methods to solve or improve electronic-structure calculations, including directly optimizing neural quantum states and energy, and learning Hamiltonians, charge densities, or density-functional approximations for use in subsequent calculations." |
| }, |
| { |
| "direction_id": "G1", |
| "name": "Learned interaction potentials for simulation", |
| "scope": "Develop learned interaction energies and forces that govern atomistic or coarse-grained simulations, and study the training, transfer, and simulation reliability of the resulting potentials." |
| }, |
| { |
| "direction_id": "G2", |
| "name": "Chemical representation and observable prediction", |
| "scope": "Learn reusable representations from information about known molecules, materials, mixtures, or candidate–target pairs, or predict their properties, interactions, and observable signals; includes physics-guided prediction of fluid thermodynamic properties." |
| }, |
| { |
| "direction_id": "G3", |
| "name": "Discovery and design of new chemical candidates", |
| "scope": "Generate or search for new molecular, crystal, and framework-material candidates. Outcomes may include plausible new molecular identities and connectivity, candidates meeting design objectives, binders for specified targets, or new material compositions and structures." |
| }, |
| { |
| "direction_id": "G4", |
| "name": "Molecular three-dimensional configuration generation and search", |
| "scope": "Obtain plausible molecular spatial configurations through three-dimensional molecular construction, conformer sampling, or binding-pose search, with the spatial configuration itself as the central outcome." |
| }, |
| { |
| "direction_id": "G5", |
| "name": "Molecular ensemble sampling and kinetic reduction", |
| "scope": "Address statistical and dynamical information that is difficult to obtain directly in high-dimensional molecular configuration spaces: estimate equilibrium distributions, integrals, and free energies, or identify transition paths and their low-dimensional kinetic coordinates." |
| }, |
| { |
| "direction_id": "G6", |
| "name": "Single-step chemical transformation inference", |
| "scope": "Infer transformation outcomes, products, or possible reactants for an individual chemical reaction step, while accounting for multiple plausible reaction modes in single-step prediction." |
| } |
| ] |
| } |
|
|
