# Drug-likeness distribution learning

On 5,357 structurally resolved small molecules from DrugBank 5.1.10, Schrödinger Bridge Onsager Flow drives the transport from a uniform chemical library toward a drug-likeness distribution to a total variation distance of 0.0141, against 0.1753 for a Sinkhorn baseline at its best setting across a ten-value regularization sweep. The method keeps one scalar potential per molecule updated by mirror descent instead of an all-pairs coupling matrix; its neural amortization, SBOFNet, returns a total variation distance of 0.0380 in a single forward pass with 1.6M parameters, at lower accuracy than the analytic solver.

On 5,357 structurally resolved small molecules from DrugBank 5.1.10, Schrödinger Bridge Onsager Flow drives the transport from a uniform chemical library toward a drug-likeness distribution to a total variation distance of 0.0141, against 0.1753 for a Sinkhorn baseline at its best setting across a ten-value regularization sweep. The method keeps one scalar potential per molecule updated by mirror descent instead of an all-pairs coupling matrix; its neural amortization, SBOFNet, returns a total variation distance of 0.0380 in a single forward pass with 1.6M parameters, at lower accuracy than the analytic solver.