Computer-aided molecular design (CAMD) studies quantitative structure-property relationships and discovers desired molecules using optimization algorithms. With the emergence of machine learning models, CAMD score functions may be replaced by various surrogates to automatically learn the structure-property relationships. Due to their outstanding performance on graph domains, graph neural networks (GNNs) have recently appeared frequently in CAMD. But using GNNs introduces new optimization challenges. This paper formulates GNNs using mixed-integer programming and then integrates this GNN formulation into the optimization and machine learning toolkit OMLT. To characterize and formulate molecules, we inherit the well-established mixed-integer optimization formulation for CAMD and propose symmetry-breaking constraints to remove symmetric solutions caused by graph isomorphism. In two case studies, we investigate fragment-based odorant molecular design with more practical requirements to test the compatibility and performance of our approaches.
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Most existing neural network-based approaches for solving stochastic optimal control problems using the associated backward dynamic programming principle rely on the ability to simulate the underlying state variables. However, in some problems, this simulation is infeasible, leading to the discretization of state variable space and the need to train one neural network for each data point. This approach becomes computationally inefficient when dealing with large state variable spaces. In this paper, we consider a class of this type of stochastic optimal control problems and introduce an effective solution employing multitask neural networks. To train our multitask neural network, we introduce a novel scheme that dynamically balances the learning across tasks. Through numerical experiments on real-world derivatives pricing problems, we prove that our method outperforms state-of-the-art approaches.
The computational demands of modern AI have spurred interest in optical neural networks (ONNs) which offer the potential benefits of increased speed and lower power consumption. However, current ONNs face various challenges,most significantly a limited calculation precision (typically around 4 bits) and the requirement for high-resolution signal format converters (digital-to-analogue conversions (DACs) and analogue-to-digital conversions (ADCs)). These challenges are inherent to their analog computing nature and pose significant obstacles in practical implementation. Here, we propose a digital-analog hybrid optical computing architecture for ONNs, which utilizes digital optical inputs in the form of binary words. By introducing the logic levels and decisions based on thresholding, the calculation precision can be significantly enhanced. The DACs for input data can be removed and the resolution of the ADCs can be greatly reduced. This can increase the operating speed at a high calculation precision and facilitate the compatibility with microelectronics. To validate our approach, we have fabricated a proof-of-concept photonic chip and built up a hybrid optical processor (HOP) system for neural network applications. We have demonstrated an unprecedented 16-bit calculation precision for high-definition image processing, with a pixel error rate (PER) as low as $1.8\times10^{-3}$ at an signal-to-noise ratio (SNR) of 18.2 dB. We have also implemented a convolutional neural network for handwritten digit recognition that shows the same accuracy as the one achieved by a desktop computer. The concept of the digital-analog hybrid optical computing architecture offers a methodology that could potentially be applied to various ONN implementations and may intrigue new research into efficient and accurate domain-specific optical computing architectures for neural networks.
Tracking ripening tomatoes is time consuming and labor intensive. Artificial intelligence technologies combined with those of computer vision can help users optimize the process of monitoring the ripening status of plants. To this end, we have proposed a tomato ripening monitoring approach based on deep learning in complex scenes. The objective is to detect mature tomatoes and harvest them in a timely manner. The proposed approach is declined in two parts. Firstly, the images of the scene are transmitted to the pre-processing layer. This process allows the detection of areas of interest (area of the image containing tomatoes). Then, these images are used as input to the maturity detection layer. This layer, based on a deep neural network learning algorithm, classifies the tomato thumbnails provided to it in one of the following five categories: green, brittle, pink, pale red, mature red. The experiments are based on images collected from the internet gathered through searches using tomato state across diverse languages including English, German, French, and Spanish. The experimental results of the maturity detection layer on a dataset composed of images of tomatoes taken under the extreme conditions, gave a good classification rate.
We propose a novel algorithm for the support estimation of partially known Gaussian graphical models that incorporates prior information about the underlying graph. In contrast to classical approaches that provide a point estimate based on a maximum likelihood or a maximum a posteriori criterion using (simple) priors on the precision matrix, we consider a prior on the graph and rely on annealed Langevin diffusion to generate samples from the posterior distribution. Since the Langevin sampler requires access to the score function of the underlying graph prior, we use graph neural networks to effectively estimate the score from a graph dataset (either available beforehand or generated from a known distribution). Numerical experiments demonstrate the benefits of our approach.
Physics-informed neural networks (PINNs), rooted in deep learning, have emerged as a promising approach for solving partial differential equations (PDEs). By embedding the physical information described by PDEs into feedforward neural networks, PINNs are trained as surrogate models to approximate solutions without the need for label data. Nevertheless, even though PINNs have shown remarkable performance, they can face difficulties, especially when dealing with equations featuring rapidly changing solutions. These difficulties encompass slow convergence, susceptibility to becoming trapped in local minima, and reduced solution accuracy. To address these issues, we propose a binary structured physics-informed neural network (BsPINN) framework, which employs binary structured neural network (BsNN) as the neural network component. By leveraging a binary structure that reduces inter-neuron connections compared to fully connected neural networks, BsPINNs excel in capturing the local features of solutions more effectively and efficiently. These features are particularly crucial for learning the rapidly changing in the nature of solutions. In a series of numerical experiments solving Burgers equation, Euler equation, Helmholtz equation, and high-dimension Poisson equation, BsPINNs exhibit superior convergence speed and heightened accuracy compared to PINNs. From these experiments, we discover that BsPINNs resolve the issues caused by increased hidden layers in PINNs resulting in over-smoothing, and prevent the decline in accuracy due to non-smoothness of PDEs solutions.
Recent lay language generation systems have used Transformer models trained on a parallel corpus to increase health information accessibility. However, the applicability of these models is constrained by the limited size and topical breadth of available corpora. We introduce CELLS, the largest (63k pairs) and broadest-ranging (12 journals) parallel corpus for lay language generation. The abstract and the corresponding lay language summary are written by domain experts, assuring the quality of our dataset. Furthermore, qualitative evaluation of expert-authored plain language summaries has revealed background explanation as a key strategy to increase accessibility. Such explanation is challenging for neural models to generate because it goes beyond simplification by adding content absent from the source. We derive two specialized paired corpora from CELLS to address key challenges in lay language generation: generating background explanations and simplifying the original abstract. We adopt retrieval-augmented models as an intuitive fit for the task of background explanation generation, and show improvements in summary quality and simplicity while maintaining factual correctness. Taken together, this work presents the first comprehensive study of background explanation for lay language generation, paving the path for disseminating scientific knowledge to a broader audience. CELLS is publicly available at: //github.com/LinguisticAnomalies/pls_retrieval.
Speech foundation models (SFMs) have been benchmarked on many speech processing tasks, often achieving state-of-the-art performance with minimal adaptation. However, the SFM paradigm has been significantly less explored for applications of interest to the speech perception community. In this paper we present a systematic evaluation of 10 SFMs on one such application: Speech intelligibility prediction. We focus on the non-intrusive setup of the Clarity Prediction Challenge 2 (CPC2), where the task is to predict the percentage of words correctly perceived by hearing-impaired listeners from speech-in-noise recordings. We propose a simple method that learns a lightweight specialized prediction head on top of frozen SFMs to approach the problem. Our results reveal statistically significant differences in performance across SFMs. Our method resulted in the winning submission in the CPC2, demonstrating its promise for speech perception applications.
The privacy in classical federated learning can be breached through the use of local gradient results by using engineered queries from the clients. However, quantum communication channels are considered more secure because the use of measurements in the data causes some loss of information, which can be detected. Therefore, the quantum version of federated learning can be used to provide more privacy. Additionally, sending an $N$ dimensional data vector through a quantum channel requires sending $\log N$ entangled qubits, which can provide exponential efficiency if the data vector is obtained as quantum states. In this paper, we propose a quantum federated learning model where fixed design quantum chips are operated based on the quantum states sent by a centralized server. Based on the coming superposition states, the clients compute and then send their local gradients as quantum states to the server, where they are aggregated to update parameters. Since the server does not send model parameters, but instead sends the operator as a quantum state, the clients are not required to share the model. This allows for the creation of asynchronous learning models. In addition, the model as a quantum state is fed into client-side chips directly; therefore, it does not require measurements on the upcoming quantum state to obtain model parameters in order to compute gradients. This can provide efficiency over the models where parameter vector is sent via classical or quantum channels and local gradients are obtained through the obtained values of these parameters.
We present a tensor train (TT) based algorithm designed for sampling from a target distribution and employ TT approximation to capture the high-dimensional probability density evolution of overdamped Langevin dynamics. This involves utilizing the regularized Wasserstein proximal operator, which exhibits a simple kernel integration formulation, i.e., the softmax formula of the traditional proximal operator. The integration, performed in $\mathbb{R}^d$, poses a challenge in practical scenarios, making the algorithm practically implementable only with the aid of TT approximation. In the specific context of Gaussian distributions, we rigorously establish the unbiasedness and linear convergence of our sampling algorithm towards the target distribution. To assess the effectiveness of our proposed methods, we apply them to various scenarios, including Gaussian families, Gaussian mixtures, bimodal distributions, and Bayesian inverse problems in numerical examples. The sampling algorithm exhibits superior accuracy and faster convergence when compared to classical Langevin dynamics-type sampling algorithms.
Graph representation learning for hypergraphs can be used to extract patterns among higher-order interactions that are critically important in many real world problems. Current approaches designed for hypergraphs, however, are unable to handle different types of hypergraphs and are typically not generic for various learning tasks. Indeed, models that can predict variable-sized heterogeneous hyperedges have not been available. Here we develop a new self-attention based graph neural network called Hyper-SAGNN applicable to homogeneous and heterogeneous hypergraphs with variable hyperedge sizes. We perform extensive evaluations on multiple datasets, including four benchmark network datasets and two single-cell Hi-C datasets in genomics. We demonstrate that Hyper-SAGNN significantly outperforms the state-of-the-art methods on traditional tasks while also achieving great performance on a new task called outsider identification. Hyper-SAGNN will be useful for graph representation learning to uncover complex higher-order interactions in different applications.
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