Inthis experiment, we only quantize the weights, not the activations, to compare the performance degradation as weight bit-width decreases. The mean squared errors (MSE) of the weights across different bit-widths are also reported. The name of the layer and the number of parameters in parenthesis are shown in the column. All numbers are results of the last epoch. Table A3: ResNet-32 trained with Adam on the CIFAR-100 dataset.

Mueller matrices (MMs) encode information on geometry and material properties, but recovering both simultaneously is an ill-posed problem. We explore whether MMs contain sufficient information to infer surface geometry and material properties with machine learning. We use a dataset of spheres of various isotropic materials, with MMs captured over the full angular domain at five visible wavelengths (450-650 nm). We train machine learning models to predict material properties and surface normals using only these MMs as input. We demonstrate that, even when the material type is unknown, surface normals can be predicted and object geometry reconstructed. Moreover, MMs allow models to identify material types correctly. Further analyses show that diagonal elements are key for material characterization, and off-diagonal elements are decisive for normal estimation.

Preconditioning techniques are crucial for enhancing the efficiency of solving large-scale linear equation systems that arise from partial differential equation (PDE) discretization. These techniques, such as Incomplete Cholesky factorization (IC) and data-driven neural network methods, accelerate the convergence of iterative solvers like Conjugate Gradient (CG) by approximating the original matrices. This paper introduces a novel approach that integrates Graph Neural Network (GNN) with traditional IC, addressing the shortcomings of direct generation methods based on GNN and achieving significant improvements in computational efficiency and scalability. Experimental results demonstrate an average reduction in iteration counts by 24.8% compared to IC and a two-order-of-magnitude increase in training scale compared to previous methods. A three-dimensional static structural analysis utilizing finite element methods was validated on training sparse matrices of up to 5 million dimensions and inference scales of up to 10 million. Furthermore, the approach demon-strates robust generalization capabilities across scales, facilitating the effective acceleration of CG solvers for large-scale linear equations using small-scale data on modest hardware. The method's robustness and scalability make it a practical solution for computational science.

Predicting a ligand's bound pose to a target protein is a key component of early-stage computational drug discovery. Recent developments in machine learning methods have focused on improving pose quality at the cost of model runtime. For high-throughput virtual screening applications, this exposes a capability gap that can be filled by moderately accurate but fast pose prediction. To this end, we developed QuickBind, a light-weight pose prediction algorithm. We assess QuickBind on widely used benchmarks and find that it provides an attractive trade-off between model accuracy and runtime. To facilitate virtual screening applications, we augment QuickBind with a binding affinity module and demonstrate its capabilities for multiple clinically-relevant drug targets. Finally, we investigate the mechanistic basis by which QuickBind makes predictions and find that it has learned key physicochemical properties of molecular docking, providing new insights into how machine learning models generate protein-ligand poses. By virtue of its simplicity, QuickBind can serve as both an effective virtual screening tool and a minimal test bed for exploring new model architectures and innovations. Model code and weights are available at https://github.com/aqlaboratory/QuickBind .

This paper introduces a novel framework for matrix diagonalization, recasting it as a sequential decision-making problem and applying the power of Decision Transformers (DTs). Our approach determines optimal pivot selection during diagonalization with the Jacobi algorithm, leading to significant speedups compared to the traditional max-element Jacobi method. To bolster robustness, we integrate an epsilon-greedy strategy, enabling success in scenarios where deterministic approaches fail. This work demonstrates the effectiveness of DTs in complex computational tasks and highlights the potential of reimagining mathematical operations through a machine learning lens. Furthermore, we establish the generalizability of our method by using transfer learning to diagonalize matrices of smaller sizes than those trained.

Recent work has shown this estimator to have strong statistical guarantees in recovering the true structure of the sparse inverse covariance matrix, or alternatively the underlying graph structure of the corresponding Gaussian Markov Random Field, even in very high-dimensional regimes with a limited number of samples. In this paper, we are concerned with the computational cost in solving the above optimization problem. Our proposed algorithm partitions the problem into smaller sub-problems, and uses the solutions of the sub-problems to build a good approximation for the original problem. Our key idea for the divide step to obtain a sub-problem partition is as follows: we first derive a tractable bound on the quality of the approximate solution obtained from solving the corresponding sub-divided problems. Based on this bound, we propose a clustering algorithm that attempts to minimize this bound, in order to find effective partitions of the variables. For the conquer step, we use the approximate solution, i.e., solution resulting from solving the sub-problems, as an initial point to solve the original problem, and thereby achieve a much faster computational procedure.

Matrix diagonalization is at the cornerstone of numerous fields of scientific computing. Diagonalizing a matrix to solve an eigenvalue problem requires a sequential path of iterations that eventually reaches a sufficiently converged and accurate solution for all the eigenvalues and eigenvectors. This typically translates into a high computational cost. Here we demonstrate how reinforcement learning, using the AlphaZero framework, can accelerate Jacobi matrix diagonalizations by viewing the selection of the fastest path to solution as a board game. To demonstrate the viability of our approach we apply the Jacobi diagonalization algorithm to symmetric Hamiltonian matrices that appear in quantum chemistry calculations. We find that a significant acceleration can often be achieved. Our findings highlight the opportunity to use machine learning as a promising tool to improve the performance of numerical linear algebra.

This study is on the enumeration of spatial robotic manipulators, which is an essential basis for a companion study on dimensional synthesis, both of which together present a wider utility in manipulator synthesis. The enumeration of manipulators is done by using adjacency matrix concept. In this paper, a novel way of applying adjacency matrix to spatial manipulators with four types of joints, namely revolute, prismatic, cylindrical and spherical joints, is presented. The limitations of the applicability of the concept to 3D manipulators are discussed. 1-DOF (Degree Of Freedom) manipulators of four links and 2-DOF, 3-DOF and 4-DOF manipulators of three links, four links and five links, are enumerated based on a set of conventions and some assumptions. Finally, 96 1-DOF manipulators of four links, 641 2-DOF manipulators of 5 links, 4 2-DOF manipulators of three links, 8 3-DOF manipulators of four links and 15 4-DOF manipulators of five links are presented.

We study preconditioned gradient-based optimization methods where the preconditioning matrix has block-diagonal form. Such a structural constraint comes with the advantage that the update computation is block-separable and can be parallelized across multiple independent tasks. Our main contribution is to demonstrate that the convergence of these methods can significantly be improved by a randomization technique which corresponds to repartitioning coordinates across tasks during the optimization procedure. We provide a theoretical analysis that accurately characterizes the expected convergence gains of repartitioning and validate our findings empirically on various traditional machine learning tasks. From an implementation perspective, block-separable models are well suited for parallelization and, when shared memory is available, randomization can be implemented on top of existing methods very efficiently to improve convergence.