This paper proposes a latent prompt Transformer model for solving challenging optimization problems such as molecule design, where the goal is to find molecules with optimal values of a target chemical or biological property that can be computed by an existing software. Our proposed model consists of three components. (1) A latent vector whose prior distribution is modeled by a Unet transformation of a Gaussian white noise vector. (2) A molecule generation model that generates the string-based representation of molecule conditional on the latent vector in (1). We adopt the causal Transformer model that takes the latent vector in (1) as prompt. (3) A property prediction model that predicts the value of the target property of a molecule based on a non-linear regression on the latent vector in (1). We call the proposed model the latent prompt Transformer model. After initial training of the model on existing molecules and their property values, we then gradually shift the model distribution towards the region that supports desired values of the target property for the purpose of molecule design. Our experiments show that our proposed model achieves state of the art performances on several benchmark molecule design tasks.
Many scientific and engineering applications require fitting regression models that are nonlinear in the parameters. Advances in computer hardware and software in recent decades have made it easier to fit such models. Relative to fitting regression models that are linear in the parameters, however, fitting nonlinear regression models is more complicated. In particular, software like the $\texttt{nls}$ R function requires care in how the model is parameterized and how initial values are chosen for the maximum likelihood iterations. Often special diagnostics are needed to detect and suggest approaches for dealing with identifiability problems that can arise with such model fitting. When using Bayesian inference, there is the added complication of having to specify (often noninformative or weakly informative) prior distributions. Generally, the details for these tasks must be determined for each new nonlinear regression model. This paper provides a step-by-step procedure for specifying these details for any appropriate nonlinear regression model. Following the procedure will result in a numerically robust algorithm for fitting the nonlinear regression model. We illustrate the methods with three different nonlinear models that are used in the analysis of experimental fatigue data and we include two detailed numerical examples.
This paper shows the initial stages of development, from first principles, of a formal logic to characterise and then explore issues in a broadly defined idea of Veracity, which includes properties of demonstrability, truth, trust and authenticity.
This paper presents a data-driven, task-specific paradigm for experimental design, to shorten acquisition time, reduce costs, and accelerate the deployment of imaging devices. Current approaches in experimental design focus on model-parameter estimation and require specification of a particular model, whereas in imaging, other tasks may drive the design. Furthermore, such approaches often lead to intractable optimization problems in real-world imaging applications. Here we present a new paradigm for experimental design that simultaneously optimizes the design (set of image channels) and trains a machine-learning model to execute a user-specified image-analysis task. The approach obtains data densely-sampled over the measurement space (many image channels) for a small number of acquisitions, then identifies a subset of channels of prespecified size that best supports the task. We propose a method: TADRED for TAsk-DRiven Experimental Design in imaging, to identify the most informative channel-subset whilst simultaneously training a network to execute the task given the subset. Experiments demonstrate the potential of TADRED in diverse imaging applications: several clinically-relevant tasks in magnetic resonance imaging; and remote sensing and physiological applications of hyperspectral imaging. Results show substantial improvement over classical experimental design, two recent application-specific methods within the new paradigm, and state-of-the-art approaches in supervised feature selection. We anticipate further applications of our approach. Code is available: //github.com/sbb-gh/experimental-design-multichannel
This paper introduces a first-order method for solving optimal powered descent guidance (PDG) problems, that directly handles the nonconvex constraints associated with the maximum and minimum thrust bounds with varying mass and the pointing angle constraints on thrust vectors. This issue has been conventionally circumvented via lossless convexification (LCvx), which lifts a nonconvex feasible set to a higher-dimensional convex set, and via linear approximation of another nonconvex feasible set defined by exponential functions. However, this approach sometimes results in an infeasible solution when the solution obtained from the higher-dimensional space is projected back to the original space, especially when the problem involves a nonoptimal time of flight. Additionally, the Taylor series approximation introduces an approximation error that grows with both flight time and deviation from the reference trajectory. In this paper, we introduce a first-order approach that makes use of orthogonal projections onto nonconvex sets, allowing expansive projection (ExProj). We show that 1) this approach produces a feasible solution with better performance even for the nonoptimal time of flight cases for which conventional techniques fail to generate achievable trajectories and 2) the proposed method compensates for the linearization error that arises from Taylor series approximation, thus generating a superior guidance solution with less fuel consumption. We provide numerical examples featuring quantitative assessments to elucidate the effectiveness of the proposed methodology, particularly in terms of fuel consumption and flight time. Our analysis substantiates the assertion that the proposed approach affords enhanced flexibility in devising viable trajectories for a diverse array of planetary soft landing scenarios.
Solving optimization problems leads to elegant and practical solutions in a wide variety of real-world applications. In many of those real-world applications, some of the information required to specify the relevant optimization problem is noisy, uncertain, and expensive to obtain. In this work, we study how much of that information needs to be queried in order to obtain an approximately optimal solution to the relevant problem. In particular, we focus on the shortest path problem in graphs with dynamic edge costs. We adopt the $\textit{first passage percolation}$ model from probability theory wherein a graph $G'$ is derived from a weighted base graph $G$ by multiplying each edge weight by an independently chosen random number in $[1, \rho]$. Mathematicians have studied this model extensively when $G$ is a $d$-dimensional grid graph, but the behavior of shortest paths in this model is still poorly understood in general graphs. We make progress in this direction for a class of graphs that resemble real-world road networks. Specifically, we prove that if $G$ has a constant continuous doubling dimension, then for a given $s-t$ pair, we only need to probe the weights on $((\rho \log n )/ \epsilon)^{O(1)}$ edges in $G'$ in order to obtain a $(1 + \epsilon)$-approximation to the $s-t$ distance in $G'$. We also generalize the result to a correlated setting and demonstrate experimentally that probing improves accuracy in estimating $s-t$ distances.
This paper surveys research works in the quickly advancing field of instruction tuning (IT), a crucial technique to enhance the capabilities and controllability of large language models (LLMs). Instruction tuning refers to the process of further training LLMs on a dataset consisting of \textsc{(instruction, output)} pairs in a supervised fashion, which bridges the gap between the next-word prediction objective of LLMs and the users' objective of having LLMs adhere to human instructions. In this work, we make a systematic review of the literature, including the general methodology of IT, the construction of IT datasets, the training of IT models, and applications to different modalities, domains and applications, along with an analysis on aspects that influence the outcome of IT (e.g., generation of instruction outputs, size of the instruction dataset, etc). We also review the potential pitfalls of IT along with criticism against it, along with efforts pointing out current deficiencies of existing strategies and suggest some avenues for fruitful research.
This paper serves as a survey of recent advances in large margin training and its theoretical foundations, mostly for (nonlinear) deep neural networks (DNNs) that are probably the most prominent machine learning models for large-scale data in the community over the past decade. We generalize the formulation of classification margins from classical research to latest DNNs, summarize theoretical connections between the margin, network generalization, and robustness, and introduce recent efforts in enlarging the margins for DNNs comprehensively. Since the viewpoint of different methods is discrepant, we categorize them into groups for ease of comparison and discussion in the paper. Hopefully, our discussions and overview inspire new research work in the community that aim to improve the performance of DNNs, and we also point to directions where the large margin principle can be verified to provide theoretical evidence why certain regularizations for DNNs function well in practice. We managed to shorten the paper such that the crucial spirit of large margin learning and related methods are better emphasized.
This paper presents a new approach for assembling graph neural networks based on framelet transforms. The latter provides a multi-scale representation for graph-structured data. With the framelet system, we can decompose the graph feature into low-pass and high-pass frequencies as extracted features for network training, which then defines a framelet-based graph convolution. The framelet decomposition naturally induces a graph pooling strategy by aggregating the graph feature into low-pass and high-pass spectra, which considers both the feature values and geometry of the graph data and conserves the total information. The graph neural networks with the proposed framelet convolution and pooling achieve state-of-the-art performance in many types of node and graph prediction tasks. Moreover, we propose shrinkage as a new activation for the framelet convolution, which thresholds the high-frequency information at different scales. Compared to ReLU, shrinkage in framelet convolution improves the graph neural network model in terms of denoising and signal compression: noises in both node and structure can be significantly reduced by accurately cutting off the high-pass coefficients from framelet decomposition, and the signal can be compressed to less than half its original size with the prediction performance well preserved.
The dominant paradigm for relation prediction in knowledge graphs involves learning and operating on latent representations (i.e., embeddings) of entities and relations. However, these embedding-based methods do not explicitly capture the compositional logical rules underlying the knowledge graph, and they are limited to the transductive setting, where the full set of entities must be known during training. Here, we propose a graph neural network based relation prediction framework, GraIL, that reasons over local subgraph structures and has a strong inductive bias to learn entity-independent relational semantics. Unlike embedding-based models, GraIL is naturally inductive and can generalize to unseen entities and graphs after training. We provide theoretical proof and strong empirical evidence that GraIL can represent a useful subset of first-order logic and show that GraIL outperforms existing rule-induction baselines in the inductive setting. We also demonstrate significant gains obtained by ensembling GraIL with various knowledge graph embedding methods in the transductive setting, highlighting the complementary inductive bias of our method.
This paper proposes a method to modify traditional convolutional neural networks (CNNs) into interpretable CNNs, in order to clarify knowledge representations in high conv-layers of CNNs. In an interpretable CNN, each filter in a high conv-layer represents a certain object part. We do not need any annotations of object parts or textures to supervise the learning process. Instead, the interpretable CNN automatically assigns each filter in a high conv-layer with an object part during the learning process. Our method can be applied to different types of CNNs with different structures. The clear knowledge representation in an interpretable CNN can help people understand the logics inside a CNN, i.e., based on which patterns the CNN makes the decision. Experiments showed that filters in an interpretable CNN were more semantically meaningful than those in traditional CNNs.