In hierarchal order of molecular geometry, we compare the performances of Geometric Quantum Machine Learning models. Two molecular datasets are considered: the simplistic linear shaped LiH-molecule and the trigonal pyramidal molecule NH3. Both accuracy and generalizability metrics are considered. A classical equivariant model is used as a baseline for the performance comparison. The comparative performance of Quantum Machine Learning models with no symmetry equivariance, rotational and permutational equivariance, and graph embedded permutational equivariance is investigated. The performance differentials and the molecular geometry in question reveals the criteria for choice of models for generalizability. Graph embedding of features is shown to be an effective pathway to greater trainability for geometric datasets. Permutational symmetric embedding is found to be the most generalizable quantum Machine Learning model for geometric learning.

Statistical methods for causal inference with continuous treatments mainly focus on estimating the mean potential outcome function, commonly known as the dose-response curve. However, it is often not the dose-response curve but its derivative function that signals the treatment effect. In this paper, we investigate nonparametric inference on the derivative of the dose-response curve with and without the positivity condition. Under the positivity and other regularity conditions, we propose a doubly robust (DR) inference method for estimating the derivative of the dose-response curve using kernel smoothing. When the positivity condition is violated, we demonstrate the inconsistency of conventional inverse probability weighting (IPW) and DR estimators, and introduce novel bias-corrected IPW and DR estimators. In all settings, our DR estimator achieves asymptotic normality at the standard nonparametric rate of convergence. Additionally, our approach reveals an interesting connection to nonparametric support and level set estimation problems. Finally, we demonstrate the applicability of our proposed estimators through simulations and a case study of evaluating a job training program.

We seek to automate the design of molecules based on specific chemical properties. In computational terms, this task involves continuous embedding and generation of molecular graphs. Our primary contribution is the direct realization of molecular graphs, a task previously approached by generating linear SMILES strings instead of graphs. Our junction tree variational autoencoder generates molecular graphs in two phases, by first generating a tree-structured scaffold over chemical substructures, and then combining them into a molecule with a graph message passing network. This approach allows us to incrementally expand molecules while maintaining chemical validity at every step. We evaluate our model on multiple tasks ranging from molecular generation to optimization. Across these tasks, our model outperforms previous state-of-the-art baselines by a significant margin.