Use Cholesky decomp instead of inverting kernel

examples/gp.py

@@ -98,18 +98,28 @@ def run_inference(model, args, rng_key, X, Y):
 
 
 # do GP prediction for a given set of hyperparameters. this makes use of the well-known
-# formula for gaussian process predictions
-def predict(rng_key, X, Y, X_test, var, length, noise):
+# formula for Gaussian process predictions
+def predict(rng_key, X, Y, X_test, var, length, noise, use_cholesky=True):
     # compute kernels between train and test data, etc.
     k_pp = kernel(X_test, X_test, var, length, noise, include_noise=True)
     k_pX = kernel(X_test, X, var, length, noise, include_noise=False)
     k_XX = kernel(X, X, var, length, noise, include_noise=True)
-    K_xx_cho = jax.scipy.linalg.cho_factor(k_XX)
-    K = k_pp - jnp.matmul(k_pX, jax.scipy.linalg.cho_solve(K_xx_cho, k_pX.T))
+
+    # since K_xx is symmetric positive-definite, we can use the more efficient and
+    # stable Cholesky decomposition instead of matrix inversion
+    if use_cholesky:
+        K_xx_cho = jax.scipy.linalg.cho_factor(k_XX)
+        K = k_pp - jnp.matmul(k_pX, jax.scipy.linalg.cho_solve(K_xx_cho, k_pX.T))
+        mean = jnp.matmul(k_pX, jax.scipy.linalg.cho_solve(K_xx_cho, Y))
+    else:
+        K_xx_inv = jnp.linalg.inv(k_XX)
+        K = k_pp - jnp.matmul(k_pX, jnp.matmul(K_xx_inv, jnp.transpose(k_pX)))
+        mean = jnp.matmul(k_pX, jnp.matmul(K_xx_inv, Y))
+
     sigma_noise = jnp.sqrt(jnp.clip(jnp.diag(K), a_min=0.0)) * jax.random.normal(
         rng_key, X_test.shape[:1]
     )
-    mean = jnp.matmul(k_pX, jax.scipy.linalg.cho_solve(K_xx_cho, Y))
+
     # we return both the mean function and a sample from the posterior predictive for the
     # given set of hyperparameters
     return mean, mean + sigma_noise
@@ -148,7 +158,7 @@ def main(args):
     )
     means, predictions = vmap(
         lambda rng_key, var, length, noise: predict(
-            rng_key, X, Y, X_test, var, length, noise
+            rng_key, X, Y, X_test, var, length, noise, use_cholesky=args.use_cholesky
         )
     )(*vmap_args)
 
@@ -184,6 +194,7 @@ def main(args):
         type=str,
         choices=["median", "feasible", "value", "uniform", "sample"],
     )
+    parser.add_argument("--no_cholesky", dest="use_cholesky", action="store_false")
     args = parser.parse_args()
 
     numpyro.set_platform(args.device)