Table 4 Definition and assignment of the model variables and parameters

Quantities		Definition	Assignment
Domains	Ω	Breast tissue domain	Generated from pre-treatment anatomical MRI
Domains	T	End time point of NAC procedure	Assigned based on clinical data
Variables	x	Spatial coordinate in breast tissue	Associated with spatial domain, x ∈ Ω
	t	Time	Associated with temporal domain, t ∈ [0, T]
	N(x,t)	Tumor cell number	Initialized from pre-treatment DW-MRI measurement of tumor cellularity map²², computed via Eq. 1 from main text
	D(x,t)	Diffusive mobility of tumor cells	Computed via Eq. 2 from main text
	λ_i(x,t)	Death rate induced by the i^th drug	Computed via Eq. 3 from main text, i = 1 and 2 for A/C, and i = 3 for Taxol
	σ(x,t)	von Mises stress	Computed from gradient of N(x,t) based on breast tissue mechanical property^22,66
	C(x)	Spatiotemporal distribution of i^th drug	Assigned based on DCE-MRI²²
	J_i	Total number of administrations of the i^th drug	Assigned based on clinical data
	τ_i,j	Time of the j^th administration for the i^th drug	Assigned based on clinical data
Parameters	k(x)	Proliferation rate of tumor cells	Locally calibrated^a
	θ	Tumor cells carry capacity	Assigned based on empirical value²²
	α_i	Efficacy rate of the i^th drug	Globally calibrated^b
	β_i	Decay rate of the i^th drug	Globally calibrated or sampled
	D₀	Diffusion coefficient of tumor cells in the absence of mechanical restrictions	Globally calibrated
	γ	Stress-tumor cell diffusion coupling constant	Assigned based on based on breast tissue mechanical property⁶⁶

^a“Locally calibrated” means the parameter is calibrated to yield a value for each individual voxel in each patient’s tumor ROI; i.e., locally calibrated parameter is a spatially varying map.
^b“Globally calibrated” means the parameter is calibrated to yield a value for each patient’s whole tumor ROI; i.e., globally calibrated parameter is a scalar.

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