We introduce a new extrinsic discretization of tangent vector fields on triangle meshes that is continuous, with bounded derivatives that are continuous almost everywhere, supporting pointwise evaluation and integration of differential operators. We achieve this by building a continuous normal field over the mesh via Phong interpolation and using minimal Rodrigues rotations to transport vertex-based tangent vectors into triangle interiors. Unlike most existing discretizations, which typically sacrifice either continuity or the ability to evaluate derivatives pointwise, our approach supports both. Because it is pointwise evaluatable, and using the fact that the covariant derivative can be decomposed into its symmetric, antisymmetric, and scalar components, our discretization supports the construction of standard vector-field processing operators including the connection and Hodge Laplacians, Killing energy, divergence, curl, and the Lie bracket. This framework provides a simple and practical finite-element formulation for vector-field processing on meshes, supporting both integration-based operators and pointwise queries. To our knowledge, ours is the first discretization that jointly enables extrinsic continuous vector fields, bounded derivatives, and pointwise evaluation of this collection of operators.

Many common approaches for reconstructing surfaces from point clouds leverage normal information to fit an implicit function to the points. Normals typically play two roles: the direction provides a planar approximation to the surface and the sign distinguishes inside from outside. When the sign is missing, reconstructing a surface with globally consistent sidedness is challenging. In this work, we investigate the idea of squaring the Poisson Surface Reconstruction, replacing the normals with their outer products, making the approach agnostic to the signs of the input/estimated normals. Squaring results in a quartic optimization problem, for which we develop an iterative and hierarchical solver, based on setting the cubic partial derivatives to zero. We show that this technique significantly outperforms standard L-BFGS solver and demonstrate reconstruction of surfaces from unoriented noisy input in linear time.

We introduce an exploratory active learning (AL) algorithm using Gaussian process regression and marginalized graph kernel (GPR-MGK) to sample chemical compound space (CCS) at minimal cost. Targeting 251,728 enumerated alkane molecules with 4–19 carbon atoms, we applied the AL algorithm to select a diverse and representative set of molecules and then conducted high-throughput molecular simulations on these selected molecules. To demonstrate the power of the AL algorithm, we built directed message-passing neural networks (D-MPNN) using simulation data as the training set to predict liquid densities, heat capacities, and vaporization enthalpies of the CCS. Validations show that D-MPNN models built on the smallest training set considered in this work, which consists of 313 molecules or 0.124% of the original CCS, predict the properties with R2 > 0.99 against the computational data and R2 > 0.94 against the experimental data. The advantage of the presented AL algorithm is that the predicted uncertainty of GPR depends on only the molecular structures, which renders it compatible with high-throughput data generation.

This work presents a Gaussian process regression (GPR) model on top of a novel graph representation of chemical molecules that predicts thermodynamic properties of pure substances in single, double, and triple phases. A transferable molecular graph representation is proposed as the input for a marginalized graph kernel, which is the major component of the covariance function in our GPR models. Radial basis function kernels of temperature and pressure are also incorporated into the covariance function when necessary. We predicted three types of representative properties of pure substances in single, double, and triple phases, i.e., critical temperature, vapor–liquid equilibrium (VLE) density, and pressure–temperature density. The accuracy of the models is nearly identical to the precision of the experimental measurements. Moreover, the reliability of our predictions can be quantified on a per-sample basis using the posterior uncertainty of the GPR model. We compare our model against Morgan fingerprints and a graph neural network to further demonstrate the advantage of the proposed method.