{"artifact_id":"L1-521","layer":"L1","title":"Drug-Target Binding Affinity Classification (PWDR)","domain":"Computational Chemistry","sub_domain":"Quantum-chemistry binding-energy estimation with affinity-class categorical readout","physics_fingerprint":{"L_DAG":7.0,"title":"Drug-Target Binding Affinity Classification (PWDR)","domain":"Computational Chemistry","carrier":"atomic_potential","primitives":["L.molecular_topology","L.dft_charge_calculation","L.force_field_parameterization","L.molecular_dynamics","L.fep_thermodynamic_cycle","L.binding_free_energy","L.affinity_threshold_classifier","int.ensemble"],"sub_domain":"Quantum-chemistry binding-energy estimation with affinity-class categorical readout","noise_model":"ensemble_variance","problem_class":"nonlinear_inverse_with_categorical_readout","solution_space":"1D_affinity_class","difficulty_delta":5,"integration_axis":"ensemble","sensing_mechanism":"fep_with_affinity_threshold"},"observable_profile":{"metric":"categorical_accuracy","regime":"Existence guaranteed within Omega bounds. Uniqueness conditional on adequate sampling (typically ≥100 ns of FEP for druglike ligands) and convergent thermodynamic cycle. Stability dominated by force_field_uncertainty (~1-2 kcal/mol systematic error) and sampling_convergence_error. Joint Hadamard well-posedness for the coupled DFT + MD + FEP + threshold forward established by Wang 2015 (FEP+ benchmark), Mey 2020 (best practices for FEP), Cournia 2020 (relative binding free energy review), Lipinski 1997 (Rule of 5), Veber 2002 (drug-likeness rules), Hopkins 2004 (ligand efficiency).","secondary":"RMSE_log10_Kd"},"size_tiers":{"center_spec":{"omega":{"force_field":"AMBER_FF14SB","water_model":"TIP3P","N_atoms_drug":50,"temperature_K":298,"N_atoms_target":5000,"simulation_time_ns":100,"salt_concentration_M":0.15,"drug_protonation_state":0.0,"force_field_uncertainty":0.0,"water_model_uncertainty":0.0,"sampling_convergence_error":0.0,"protein_flexibility_truncation":0.0,"conformational_search_incompleteness":0.0},"input_format":"drug_target_complex_with_affinity_label","problem_class":"drug_target_affinity_pwdr","forward_operator":"fep_affinity_pwdr_forward","epsilon_fn_center":"0.70_accuracy"},"omega_bounds":{"N_atoms_drug":[10,200],"temperature_K":[273,320],"N_atoms_target":[500,50000],"simulation_time_ns":[1,10000]},"epsilon_bounds":{"categorical_accuracy":[0.3,0.95]},"allowed_problem_classes":["drug_target_affinity_pwdr","drug_likeness_pwdr","selectivity_pwdr","fragment_screening_pwdr"],"allowed_omega_dimensions":["N_atoms_drug","N_atoms_target","simulation_time_ns","force_field","water_model","temperature_K","salt_concentration_M","force_field_uncertainty","sampling_convergence_error","water_model_uncertainty","protein_flexibility_truncation","drug_protonation_state","conformational_search_incompleteness"],"allowed_forward_operators":["fep_affinity_pwdr_forward","ti_affinity_pwdr_forward","mmpbsa_affinity_pwdr_forward","dft_corrected_docking_pwdr_forward"]},"hardness_fn":{"type":"epsilon_fn","delta":5,"kappa":100,"metric":"categorical_accuracy"},"initiator_dataset":[{"name":"primary","weight":1.0,"ipfs_cid":null,"license_hash":null}],"status":"testnet","staked_pwm":0.0,"chain_hash":"0x361fddfc11128102f96777208aa7734516caaa5086b4f3878351ed4f1fd3073a","chain_tx_hash":"0x5ff82741bdf6b9f8b5e4db2a02645c615150199e7bc19e96ee2f2beb96d2233f","chain_block":41554143}