RF Diffusion Potentials Config¶

Builds a configuration object for guiding potentials used by the RF Diffusion process. It parses a user-provided list of potential definitions, sets global scaling/decay behavior, and specifies oligomer contact behaviors and optional substrate targeting. Empty or missing fields are normalized to None where appropriate.

Usage¶

Use this node to define and tune guiding potentials before running an RF Diffusion generation. Connect its output to the 'potentials_config' input of the RF Diffusion node alongside other configuration nodes (e.g., symmetry, contigmap, denoiser). Typical workflow: define potentials (e.g., contact or ROG constraints), select scale/decay, set oligomer contact options, optionally specify custom inter/intra chain contacts or a ligand residue to bias interactions.

Inputs¶

Field	Required	Type	Description	Example
guiding_potentials	False	STRING	Semicolon-separated list of potential specifications. Each potential is a comma-separated key:value sequence beginning with type:potential_type followed by arguments. If left empty, no potentials are applied.	type:monomer_ROG,weight:1,min_dist:15;type:olig_contacts,weight_intra:1,weight_inter:0.1,r_0:8,d_0:2
guide_scale	True	INT	Global scale factor applied to all guiding potentials.	10
guide_decay	True	constant\\|linear\\|quadratic\\|cubic	Specifies how the guiding strength decays over inference steps.	constant
olig_inter_all	True	BOOLEAN	If true, apply inter-chain contact potentials for all off-diagonal chain pairs.	false
olig_intra_all	True	BOOLEAN	If true, apply intra-chain contact potentials for all diagonal chain pairs.	false
olig_custom_contact	False	STRING	Comma-separated custom contacts between chain pairs. Use '!' for repulsive and '&' for attractive interactions.	A!B,B&C
substrate	False	STRING	Ligand residue name in the input structure to target with substrate-based potentials. Must correspond to a ligand (HETATM) residue present in the input PDB.	HEM

Outputs¶

Field	Type	Description	Example
potentials_config	JSON	Configuration object capturing all guiding potential settings for consumption by the RF Diffusion node.	{'guiding_potentials': ['type:monomer_ROG,weight:1,min_dist:15', 'type:olig_contacts,weight_intra:1,weight_inter:0.1,r_0:8,d_0:2'], 'guide_scale': 10, 'guide_decay': 'constant', 'olig_inter_all': False, 'olig_intra_all': False, 'olig_custom_contact': 'A!B,B&C', 'substrate': 'HEM'}

Important Notes¶

Guiding potentials format: semicolon-separated potentials; each potential is comma-separated key:value pairs starting with type:....
Supported potential types and default args (as hints): monomer_ROG, binder_ROG, dimer_ROG, binder_ncontacts, interface_ncontacts, monomer_contacts, olig_contacts, substrate_contacts.
If guiding_potentials is empty or all entries are blank, guiding_potentials is set to None in the output.
Whitespace-only values for substrate are treated as None.
olig_custom_contact accepts comma-separated pairs like A!B (repulsive) and B&C (attractive); empty value becomes None.
guide_decay must be one of: constant, linear, quadratic, cubic.

Troubleshooting¶

Potentials not applied: Ensure guiding_potentials is non-empty and each potential is correctly formatted (start with type: and use comma-separated key:value pairs).
Invalid decay value: Use only constant, linear, quadratic, or cubic.
No effect from substrate: Verify the specified residue name exists in the input structure as a ligand (HETATM); otherwise leave substrate blank.
Unexpected global strength: Adjust guide_scale; too low yields weak influence, too high can overly constrain generation.
Oligomer contacts missing: Set olig_inter_all and/or olig_intra_all to true or provide olig_custom_contact pairs explicitly.
Parsing issues: Separate multiple potentials with semicolons and avoid trailing separators; within a potential, separate arguments with commas and use key:value format.