Quadratic unconstrained binary optimization (QUBO), also known as unconstrained binary quadratic programming (UBQP), is a combinatorial optimization problem with a wide range of applications from finance and economics to machine learning. QUBO is an NP hard problem, and for many classical problems from theoretical computer science, like maximum cut, graph coloring and the partition problem, embeddings into QUBO have been formulated. Embeddings for machine learning models include support-vector machines, clustering and probabilistic graphical models. Moreover, due to its close connection to Ising models, QUBO constitutes a central problem class for adiabatic quantum computation, where it is solved through a physical process called quantum annealing. == Definition == Let B = { 0 , 1 } {\displaystyle \mathbb {B} =\lbrace 0,1\rbrace } the set of binary digits (or bits), then B n {\displaystyle \mathbb {B} ^{n}} is the set of binary vectors of fixed length n ∈ N {\displaystyle n\in \mathbb {N} } . Given a symmetric or upper triangular matrix Q ∈ R n × n {\displaystyle {\boldsymbol {Q}}\in \mathbb {R} ^{n\times n}} , whose entries Q i j {\displaystyle Q_{ij}} define a weight for each pair of indices i , j ∈ { 1 , … , n } {\displaystyle i,j\in \lbrace 1,\dots ,n\rbrace } , we can define the function f Q : B n → R {\displaystyle f_{\boldsymbol {Q}}:\mathbb {B} ^{n}\rightarrow \mathbb {R} } that assigns a value to each binary vector x {\displaystyle {\boldsymbol {x}}} through f Q ( x ) = x ⊺ Q x = ∑ i = 1 n ∑ j = 1 n Q i j x i x j . {\displaystyle f_{\boldsymbol {Q}}({\boldsymbol {x}})={\boldsymbol {x}}^{\intercal }{\boldsymbol {Qx}}=\sum _{i=1}^{n}\sum _{j=1}^{n}Q_{ij}x_{i}x_{j}.} Alternatively, the linear and quadratic parts can be separated as f Q ′ , q ( x ) = x ⊺ Q ′ x + q ⊺ x , {\displaystyle f_{{\boldsymbol {Q}}',{\boldsymbol {q}}}({\boldsymbol {x}})={\boldsymbol {x}}^{\intercal }{\boldsymbol {Q}}'{\boldsymbol {x}}+{\boldsymbol {q}}^{\intercal }{\boldsymbol {x}},} where Q ′ ∈ R n × n {\displaystyle {\boldsymbol {Q}}'\in \mathbb {R} ^{n\times n}} and q ∈ R n {\displaystyle {\boldsymbol {q}}\in \mathbb {R} ^{n}} . This is equivalent to the previous definition through Q = Q ′ + diag [ q ] {\displaystyle {\boldsymbol {Q}}={\boldsymbol {Q}}'+\operatorname {diag} [{\boldsymbol {q}}]} using the diag operator, exploiting that x = x ⋅ x {\displaystyle x=x\cdot x} for all binary values x {\displaystyle x} . Intuitively, the weight Q i j {\displaystyle Q_{ij}} is added if both x i = 1 {\displaystyle x_{i}=1} and x j = 1 {\displaystyle x_{j}=1} . The QUBO problem consists of finding a binary vector x ∗ {\displaystyle {\boldsymbol {x}}^{}} that minimizes f Q {\displaystyle f_{\boldsymbol {Q}}} , i.e., ∀ x ∈ B n : f Q ( x ∗ ) ≤ f Q ( x ) {\displaystyle \forall {\boldsymbol {x}}\in \mathbb {B} ^{n}:~f_{\boldsymbol {Q}}({\boldsymbol {x}}^{})\leq f_{\boldsymbol {Q}}({\boldsymbol {x}})} . In general, x ∗ {\displaystyle {\boldsymbol {x}}^{}} is not unique, meaning there may be a set of minimizing vectors with equal value w.r.t. f Q {\displaystyle f_{\boldsymbol {Q}}} . The complexity of QUBO arises from the number of candidate binary vectors to be evaluated, as | B n | = 2 n {\displaystyle \left|\mathbb {B} ^{n}\right|=2^{n}} grows exponentially in n {\displaystyle n} . Sometimes, QUBO is defined as the problem of maximizing f Q {\displaystyle f_{\boldsymbol {Q}}} , which is equivalent to minimizing f − Q = − f Q {\displaystyle f_{-{\boldsymbol {Q}}}=-f_{\boldsymbol {Q}}} . == Properties == QUBO is scale invariant for positive factors α > 0 {\displaystyle \alpha >0} , which leave the optimum x ∗ {\displaystyle {\boldsymbol {x}}^{}} unchanged: f α Q ( x ) = x ⊺ ( α Q ) x = α ( x ⊺ Q x ) = α f Q ( x ) {\displaystyle f_{\alpha {\boldsymbol {Q}}}({\boldsymbol {x}})={\boldsymbol {x}}^{\intercal }(\alpha {\boldsymbol {Q}}){\boldsymbol {x}}=\alpha ({\boldsymbol {x}}^{\intercal }{\boldsymbol {Qx}})=\alpha f_{\boldsymbol {Q}}({\boldsymbol {x}})} . In its general form, QUBO is NP-hard and cannot be solved efficiently by any known polynomial-time algorithm. However, there are polynomially-solvable special cases, where Q {\displaystyle {\boldsymbol {Q}}} has certain properties, for example: If all coefficients are positive, the optimum is trivially x ∗ = ( 0 , … , 0 ) ⊺ {\displaystyle {\boldsymbol {x}}^{}=(0,\dots ,0)^{\intercal }} . Similarly, if all coefficients are negative, the optimum is x ∗ = ( 1 , … , 1 ) ⊺ {\displaystyle {\boldsymbol {x}}^{}=(1,\dots ,1)^{\intercal }} . If Q {\displaystyle {\boldsymbol {Q}}} is diagonal, the bits can be optimized independently, and the problem is solvable in O ( n ) {\displaystyle {\mathcal {O}}(n)} . The optimal variable assignments are simply x i ∗ = 1 {\displaystyle x_{i}^{}=1} if Q i i < 0 {\displaystyle Q_{ii}<0} , and x i ∗ = 0 {\displaystyle x_{i}^{}=0} otherwise. If all off-diagonal elements of Q {\displaystyle {\boldsymbol {Q}}} are non-positive, the corresponding QUBO problem is solvable in polynomial time. QUBO can be solved using integer linear programming solvers like CPLEX or Gurobi Optimizer. This is possible since QUBO can be reformulated as a linear constrained binary optimization problem. To achieve this, substitute the product x i x j {\displaystyle x_{i}x_{j}} by an additional binary variable z i j ∈ B {\displaystyle z_{ij}\in \mathbb {B} } and add the constraints x i ≥ z i j {\displaystyle x_{i}\geq z_{ij}} , x j ≥ z i j {\displaystyle x_{j}\geq z_{ij}} and x i + x j − 1 ≤ z i j {\displaystyle x_{i}+x_{j}-1\leq z_{ij}} . Note that z i j {\displaystyle z_{ij}} can also be relaxed to continuous variables within the bounds zero and one. == Applications == QUBO is a structurally simple, yet computationally hard optimization problem. It can be used to encode a wide range of optimization problems from various scientific areas. === Maximum Cut === Given a graph G = ( V , E ) {\displaystyle G=(V,E)} with vertex set V = { 1 , … , n } {\displaystyle V=\lbrace 1,\dots ,n\rbrace } and edges E ⊆ V × V {\displaystyle E\subseteq V\times V} , the maximum cut (max-cut) problem consists of finding two subsets S , T ⊆ V {\displaystyle S,T\subseteq V} with T = V ∖ S {\displaystyle T=V\setminus S} , such that the number of edges between S {\displaystyle S} and T {\displaystyle T} is maximized. The more general weighted max-cut problem assumes edge weights w i j ≥ 0 ∀ i , j ∈ V {\displaystyle w_{ij}\geq 0~\forall i,j\in V} , with ( i , j ) ∉ E ⇒ w i j = 0 {\displaystyle (i,j)\notin E\Rightarrow w_{ij}=0} , and asks for a partition S , T ⊆ V {\displaystyle S,T\subseteq V} that maximizes the sum of edge weights between S {\displaystyle S} and T {\displaystyle T} , i.e., max S ⊆ V ∑ i ∈ S , j ∉ S w i j . {\displaystyle \max _{S\subseteq V}\sum _{i\in S,j\notin S}w_{ij}.} By setting w i j = 1 {\displaystyle w_{ij}=1} for all ( i , j ) ∈ E {\displaystyle (i,j)\in E} this becomes equivalent to the original max-cut problem above, which is why we focus on this more general form in the following. For every vertex in i ∈ V {\displaystyle i\in V} we introduce a binary variable x i {\displaystyle x_{i}} with the interpretation x i = 0 {\displaystyle x_{i}=0} if i ∈ S {\displaystyle i\in S} and x i = 1 {\displaystyle x_{i}=1} if i ∈ T {\displaystyle i\in T} . As T = V ∖ S {\displaystyle T=V\setminus S} , every i {\displaystyle i} is in exactly one set, meaning there is a 1:1 correspondence between binary vectors x ∈ B n {\displaystyle {\boldsymbol {x}}\in \mathbb {B} ^{n}} and partitions of V {\displaystyle V} into two subsets. We observe that, for any i , j ∈ V {\displaystyle i,j\in V} , the expression x i ( 1 − x j ) + ( 1 − x i ) x j {\displaystyle x_{i}(1-x_{j})+(1-x_{i})x_{j}} evaluates to 1 if and only if i {\displaystyle i} and j {\displaystyle j} are in different subsets, equivalent to logical XOR. Let W ∈ R + n × n {\displaystyle {\boldsymbol {W}}\in \mathbb {R} _{+}^{n\times n}} with W i j = w i j ∀ i , j ∈ V {\displaystyle W_{ij}=w_{ij}~\forall i,j\in V} . By extending above expression to matrix-vector form we find that x ⊺ W ( 1 − x ) + ( 1 − x ) ⊺ W x = − 2 x ⊺ W x + ( W 1 + W ⊺ 1 ) ⊺ x {\displaystyle {\boldsymbol {x}}^{\intercal }{\boldsymbol {W}}({\boldsymbol {1}}-{\boldsymbol {x}})+({\boldsymbol {1}}-{\boldsymbol {x}})^{\intercal }{\boldsymbol {Wx}}=-2{\boldsymbol {x}}^{\intercal }{\boldsymbol {Wx}}+({\boldsymbol {W1}}+{\boldsymbol {W}}^{\intercal }{\boldsymbol {1}})^{\intercal }{\boldsymbol {x}}} is the sum of weights of all edges between S {\displaystyle S} and T {\displaystyle T} , where 1 = ( 1 , 1 , … , 1 ) ⊺ ∈ R n {\displaystyle {\boldsymbol {1}}=(1,1,\dots ,1)^{\intercal }\in \mathbb {R} ^{n}} . As this is a quadratic function over x {\displaystyle {\boldsymbol {x}}} , it is a QUBO problem whose parameter matrix we can read from above expression as Q = 2 W − diag [ W 1 + W ⊺ 1 ] , {\displaystyle {\boldsymbol {Q}}=2{\boldsymbol {W}}-\operatorname {diag} [{\boldsymbol {W1}}+{\boldsymbol {W}}^{\intercal }{\bol
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