Background: Virtual Screening (VS) has become an essential tool in drug discovery, enabling the rapid and cost-effective identification of potential bioactive molecules. Among recent advancements, Graph Neural Networks (GNNs) have gained prominence for their ability to model complex molecular structures using graph-based representations. However, the integration of explainable methods to elucidate the specific contributions of molecular substructures to biological activity remains a significant challenge. This limitation hampers both the interpretability of predictive models and the rational design of novel therapeutics. Results: We trained 20 GNN models on a dataset of small molecules with the goal of predicting their activity on 20 distinct protein targets from the Kinase family. These classifiers achieved state-of-the-art performance in virtual screening tasks, demonstrating high accuracy and robustness on different targets. Building upon these models, we implemented the Hierarchical Grad-CAM graph Explainer (HGE) framework, enabling an in-depth analysis of the molecular moieties driving protein-ligand binding stabilization. HGE exploits Grad-CAM explanations at the atom, ring, and whole-molecule levels, leveraging the message-passing mechanism to highlight the most relevant chemical moieties. Validation against experimental data from the literature confirmed the ability of the explainer to recognize a molecular pattern of drugs and correctly annotate them to the known target. Conclusion: Our approach may represent a valid support to shorten both the screening and the hit discovery process. Detailed knowledge of the molecular substructures that play a role in the binding process can help the computational chemist to gain insights into the structure optimization, as well as in drug repurposing tasks.
Artificial Neural Networks (ANN) which are a branch of artificial intelligence, have shown their high value in lots of applications and are used as a suitable forecasting method. Therefore, this study aims at forecasting imports in OECD member selected countries and Iran for 20 seasons from 2021 to 2025 by means of ANN. Data related to the imports of such countries collected over 50 years from 1970 to 2019 from valid resources including World Bank, WTO, IFM,the data turned into seasonal data to increase the number of collected data for better performance and high accuracy of the network by using Diz formula that there were totally 200 data related to imports. This study has used LSTM to analyse data in Pycharm. 75% of data considered as training data and 25% considered as test data and the results of the analysis were forecasted with 99% accuracy which revealed the validity and reliability of the output. Since the imports is consumption function and since the consumption is influenced during Covid-19 Pandemic, so it is time-consuming to correct and improve it to be influential on the imports, thus the imports in the years after Covid-19 Pandemic has had a fluctuating trend.
In many practical applications of constrained optimization, scale and solving time limits make traditional optimization solvers prohibitively slow. Thus, the research question of how to design optimization proxies -- machine learning models that produce high-quality solutions -- has recently received significant attention. Orthogonal to this research thread which focuses on learning primal solutions, this paper studies how to learn dual feasible solutions that complement primal approaches and provide quality guarantees. The paper makes two distinct contributions. First, to train dual linear optimization proxies, the paper proposes a smoothed self-supervised loss function that augments the objective function with a dual penalty term. Second, the paper proposes a novel dual completion strategy that guarantees dual feasibility by solving a convex optimization problem. Moreover, the paper derives closed-form solutions to this completion optimization for several classes of dual penalties, eliminating the need for computationally-heavy implicit layers. Numerical results are presented on large linear optimization problems and demonstrate the effectiveness of the proposed approach. The proposed dual completion outperforms methods for learning optimization proxies which do not exploit the structure of the dual problem. Compared to commercial optimization solvers, the learned dual proxies achieve optimality gaps below $1\%$ and several orders of magnitude speedups.
This paper presents Dual Lagrangian Learning (DLL), a principled learning methodology for dual conic optimization proxies. DLL leverages conic duality and the representation power of ML models to provide high-duality, dual-feasible solutions, and therefore valid Lagrangian dual bounds, for linear and nonlinear conic optimization problems. The paper introduces a systematic dual completion procedure, differentiable conic projection layers, and a self-supervised learning framework based on Lagrangian duality. It also provides closed-form dual completion formulae for broad classes of conic problems, which eliminate the need for costly implicit layers. The effectiveness of DLL is demonstrated on linear and nonlinear conic optimization problems. The proposed methodology significantly outperforms a state-of-the-art learning-based method, and achieves 1000x speedups over commercial interior-point solvers with optimality gaps under 0.5\% on average.
Deep learning-based methods have demonstrated encouraging results in tackling the task of panoramic image inpainting. However, it is challenging for existing methods to distinguish valid pixels from invalid pixels and find suitable references for corrupted areas, thus leading to artifacts in the inpainted results. In response to these challenges, we propose a panoramic image inpainting framework that consists of a Face Generator, a Cube Generator, a side branch, and two discriminators. We use the Cubemap Projection (CMP) format as network input. The generator employs gated convolutions to distinguish valid pixels from invalid ones, while a side branch is designed utilizing contextual reconstruction (CR) loss to guide the generators to find the most suitable reference patch for inpainting the missing region. The proposed method is compared with state-of-the-art (SOTA) methods on SUN360 Street View dataset in terms of PSNR and SSIM. Experimental results and ablation study demonstrate that the proposed method outperforms SOTA both quantitatively and qualitatively.
Pretrained Large Language Models (LLMs) have demonstrated various reasoning capabilities through language-based prompts alone, particularly in unstructured task settings (tasks purely based on language semantics). However, LLMs often struggle with structured tasks, because of the inherent incompatibility of input representation. Reducing structured tasks to uni-dimensional language semantics often renders the problem trivial. Keeping the trade-off between LLM compatibility and structure complexity in mind, we design various graph reasoning tasks as a proxy to semi-structured tasks in this paper, in order to test the ability to navigate through representations beyond plain text in various LLMs. Particularly, we design 10 distinct problems of graph traversal, each representing increasing levels of complexity, and benchmark 5 different instruct-finetuned LLMs (GPT-4, GPT-3.5, Claude-2, Llama-2 and Palm-2) on the aforementioned tasks. Further, we analyse the performance of models across various settings such as varying sizes of graphs as well as different forms of k-shot prompting. We highlight various limitations, biases and properties of LLMs through this benchmarking process, such as an inverse relation to the average degrees of freedom of traversal per node in graphs, the overall negative impact of k-shot prompting on graph reasoning tasks, and a positive response bias which prevents LLMs from identifying the absence of a valid solution. Finally, we introduce a new prompting technique specially designed for graph traversal tasks (PathCompare), which demonstrates a notable increase in the performance of LLMs in comparison to standard prompting techniques such as Chain-of-Thought (CoT).
The development of Courses of Action (COAs) in military operations is traditionally a time-consuming and intricate process. Addressing this challenge, this study introduces COA-GPT, a novel algorithm employing Large Language Models (LLMs) for rapid and efficient generation of valid COAs. COA-GPT incorporates military doctrine and domain expertise to LLMs through in-context learning, allowing commanders to input mission information - in both text and image formats - and receive strategically aligned COAs for review and approval. Uniquely, COA-GPT not only accelerates COA development, producing initial COAs within seconds, but also facilitates real-time refinement based on commander feedback. This work evaluates COA-GPT in a military-relevant scenario within a militarized version of the StarCraft II game, comparing its performance against state-of-the-art reinforcement learning algorithms. Our results demonstrate COA-GPT's superiority in generating strategically sound COAs more swiftly, with added benefits of enhanced adaptability and alignment with commander intentions. COA-GPT's capability to rapidly adapt and update COAs during missions presents a transformative potential for military planning, particularly in addressing planning discrepancies and capitalizing on emergent windows of opportunities.
LLM-based Automatic Prompt Optimization, which typically utilizes LLMs as Prompt Optimizers to self-reflect and refine prompts, has shown promising performance in recent studies. Despite the success, the underlying mechanism of this approach remains unexplored, and the true effectiveness of LLMs as Prompt Optimizers requires further validation. In this work, we conducted a comprehensive study to uncover the actual mechanism of LLM-based Prompt Optimization. Our findings reveal that the LLM optimizers struggle to identify the true causes of errors during reflection, tending to be biased by their own prior knowledge rather than genuinely reflecting on the errors. Furthermore, even when the reflection is semantically valid, the LLM optimizers often fail to generate appropriate prompts for the target models with a single prompt refinement step, partly due to the unpredictable behaviors of the target models. Based on the observations, we introduce a new "Automatic Behavior Optimization" paradigm, which directly optimizes the target model's behavior in a more controllable manner. We hope our study can inspire new directions for automatic prompt optimization development.
Ecological rationality refers to the notion that humans are rational agents adapted to their environment. However, testing this theory remains challenging due to two reasons: the difficulty in defining what tasks are ecologically valid and building rational models for these tasks. In this work, we demonstrate that large language models can generate cognitive tasks, specifically category learning tasks, that match the statistics of real-world tasks, thereby addressing the first challenge. We tackle the second challenge by deriving rational agents adapted to these tasks using the framework of meta-learning, leading to a class of models called ecologically rational meta-learned inference (ERMI). ERMI quantitatively explains human data better than seven other cognitive models in two different experiments. It additionally matches human behavior on a qualitative level: (1) it finds the same tasks difficult that humans find difficult, (2) it becomes more reliant on an exemplar-based strategy for assigning categories with learning, and (3) it generalizes to unseen stimuli in a human-like way. Furthermore, we show that ERMI's ecologically valid priors allow it to achieve state-of-the-art performance on the OpenML-CC18 classification benchmark.
Matrix completion estimators are employed in causal panel data models to regulate the rank of the underlying factor model using nuclear norm minimization. This convex optimization problem enables concurrent regularization of a potentially high-dimensional set of covariates to shrink the model size. For valid finite sample inference, we adopt a permutation-based approach and prove its validity for any treatment assignment mechanism. Simulations illustrate the consistency of the proposed estimator in parameter estimation and variable selection. An application to public health policies in Germany demonstrates the data-driven model selection feature on empirical data and finds no effect of travel restrictions on the containment of severe Covid-19 infections.
It is common to rank different categories by means of preferences that are revealed through data on choices. A prominent example is the ranking of political candidates or parties using the estimated share of support each one receives in surveys or polls about political attitudes. Since these rankings are computed using estimates of the share of support rather than the true share of support, there may be considerable uncertainty concerning the true ranking of the political candidates or parties. In this paper, we consider the problem of accounting for such uncertainty by constructing confidence sets for the rank of each category. We consider both the problem of constructing marginal confidence sets for the rank of a particular category as well as simultaneous confidence sets for the ranks of all categories. A distinguishing feature of our analysis is that we exploit the multinomial structure of the data to develop confidence sets that are valid in finite samples. We additionally develop confidence sets using the bootstrap that are valid only approximately in large samples. We use our methodology to rank political parties in Australia using data from the 2019 Australian Election Survey. We find that our finite-sample confidence sets are informative across the entire ranking of political parties, even in Australian territories with few survey respondents and/or with parties that are chosen by only a small share of the survey respondents. In contrast, the bootstrap-based confidence sets may sometimes be considerably less informative. These findings motivate us to compare these methods in an empirically-driven simulation study, in which we conclude that our finite-sample confidence sets often perform better than their large-sample, bootstrap-based counterparts, especially in settings that resemble our empirical application.
We model the transmission of ultrawideband signals, including wavelength-dependent fibre parameters: dispersion, nonlinear coefficient and effective fibre core area. To that end, the inter-channel stimulated Raman scattering Gaussian noise integral model is extended to include these parameters. The integrals involved in this frequency-domain model are numerically solved in hyperbolic coordinates using a Riemann sum. The model implementation is designed to work on parallel GPUs and is optimised for fast computational time. The model is valid for Gaussian-distributed signals and is compared with the split-step Fourier method, for transmission over standard single-mode fibre (SSMF) in the O-band (wavelengths around the zero-dispersion wavelength), showing reasonable agreement. Further, we demonstrated SNR evaluation over an 80~km SSFM single-span transmission using 589x96 GBaud channels, corresponding to almost 59 THz optical bandwidth, fully populating the O, E, S, C, L and U bands (1260-1675 nm). The SNR evaluation is completed in just 3.6 seconds using four Nvidia V100 16GB PCIe GPUs. Finally, we used this model to find the optimum launch power profile for this system achieving 747 Tbps of potential throughput over 80 km fibre and demonstrating its suitability for UWB optimisation routines.
The Winograd Schema Challenge (WSC) serves as a prominent benchmark for evaluating machine understanding. While Large Language Models (LLMs) excel at answering WSC questions, their ability to generate such questions remains less explored. In this work, we propose Tree-of-Experts (ToE), a novel prompting method which enhances the generation of WSC instances (50% valid cases vs. 10% in recent methods). Using this approach, we introduce WSC+, a novel dataset comprising 3,026 LLM-generated sentences. Notably, we extend the WSC framework by incorporating new 'ambiguous' and 'offensive' categories, providing a deeper insight into model overconfidence and bias. Our analysis reveals nuances in generation-evaluation consistency, suggesting that LLMs may not always outperform in evaluating their own generated questions when compared to those crafted by other models. On WSC+, GPT-4, the top-performing LLM, achieves an accuracy of 68.7%, significantly below the human benchmark of 95.1%.
We explore the asymptotic convergence and nonasymptotic maximal inequalities of supermartingales and backward submartingales in the space of positive semidefinite matrices. These are natural matrix analogs of scalar nonnegative supermartingales and backward nonnegative submartingales, whose convergence and maximal inequalities are the theoretical foundations for a wide and ever-growing body of results in statistics, econometrics, and theoretical computer science. Our results lead to new concentration inequalities for either martingale dependent or exchangeable random symmetric matrices under a variety of tail conditions, encompassing now-standard Chernoff bounds to self-normalized heavy-tailed settings. Further, these inequalities are usually expressed in the Loewner order, are sometimes valid simultaneously for all sample sizes or at an arbitrary data-dependent stopping time, and can often be tightened via an external randomization factor.
Signature synthesis is a computation technique that generates artificial specimens which can support decision making in automatic signature verification. A lot of work has been dedicated to this subject, which centres on synthesizing dynamic and static two-dimensional handwriting on canvas. This paper proposes a framework to generate synthetic 3D on-air signatures exploiting the lognormality principle, which mimics the complex neuromotor control processes at play as the fingertip moves. Addressing the usual cases involving the development of artificial individuals and duplicated samples, this paper contributes to the synthesis of: (1) the trajectory and velocity of entirely 3D new signatures; (2) kinematic information when only the 3D trajectory of the signature is known, and (3) duplicate samples of 3D real signatures. Validation was conducted by generating synthetic 3D signature databases mimicking real ones and showing that automatic signature verifications of genuine and skilled forgeries report performances similar to those of real and synthetic databases. We also observed that training 3D automatic signature verifiers with duplicates can reduce errors. We further demonstrated that our proposal is also valid for synthesizing 3D air writing and gestures. Finally, a perception test confirmed the human likeness of the generated specimens. The databases generated are publicly available, only for research purposes, at .
Graph neural networks (GNNs) demonstrate a robust capability for representation learning on graphs with complex structures, showcasing superior performance in various applications. The majority of existing GNNs employ a graph convolution operation by using both attribute and structure information through coupled learning. In essence, GNNs, from an optimization perspective, seek to learn a consensus and compromise embedding representation that balances attribute and graph information, selectively exploring and retaining valid information. To obtain a more comprehensive embedding representation of nodes, a novel GNNs framework, dubbed Decoupled Graph Neural Networks (DGNN), is introduced. DGNN explores distinctive embedding representations from the attribute and graph spaces by decoupled terms. Considering that semantic graph, constructed from attribute feature space, consists of different node connection information and provides enhancement for the topological graph, both topological and semantic graphs are combined for the embedding representation learning. Further, structural consistency among attribute embedding and graph embeddings is promoted to effectively remove redundant information and establish soft connection. This involves promoting factor sharing for adjacency reconstruction matrices, facilitating the exploration of a consensus and high-level correlation. Finally, a more powerful and complete representation is achieved through the concatenation of these embeddings. Experimental results conducted on several graph benchmark datasets verify its superiority in node classification task.
Pre-training is known to generate universal representations for downstream tasks in large-scale deep learning such as large language models. Existing literature, e.g., \cite{kim2020adversarial}, empirically observe that the downstream tasks can inherit the adversarial robustness of the pre-trained model. We provide theoretical justifications for this robustness inheritance phenomenon. Our theoretical results reveal that feature purification plays an important role in connecting the adversarial robustness of the pre-trained model and the downstream tasks in two-layer neural networks. Specifically, we show that (i) with adversarial training, each hidden node tends to pick only one (or a few) feature; (ii) without adversarial training, the hidden nodes can be vulnerable to attacks. This observation is valid for both supervised pre-training and contrastive learning. With purified nodes, it turns out that clean training is enough to achieve adversarial robustness in downstream tasks.
Preventing the spread of misinformation is challenging. The detection of misleading content presents a significant hurdle due to its extreme linguistic and domain variability. Content-based models have managed to identify deceptive language by learning representations from textual data such as social media posts and web articles. However, aggregating representative samples of this heterogeneous phenomenon and implementing effective real-world applications is still elusive. Based on analytical work on the language of misinformation, this paper analyzes the linguistic attributes that characterize this phenomenon and how representative of such features some of the most popular misinformation datasets are. We demonstrate that the appropriate use of pertinent symbolic knowledge in combination with neural language models is helpful in detecting misleading content. Our results achieve state-of-the-art performance in misinformation datasets across the board, showing that our approach offers a valid and robust alternative to multi-task transfer learning without requiring any additional training data. Furthermore, our results show evidence that structured knowledge can provide the extra boost required to address a complex and unpredictable real-world problem like misinformation detection, not only in terms of accuracy but also time efficiency and resource utilization.
Query optimizers in RDBMSs search for execution plans expected to be optimal for given queries. They use parameter estimates, often inaccurate, and make assumptions that may not hold in practice. Consequently, they may select plans that are suboptimal at runtime if estimates and assumptions are not valid. Therefore, they do not sufficiently support robust query optimization. Using ML to improve data systems has shown promising results for query optimization. Inspired by this, we propose Robust Query Optimizer (Roq), a holistic framework based on a risk-aware learning approach. Roq includes a novel formalization of the notion of robustness in the context of query optimization and a principled approach for its quantification and measurement based on approximate probabilistic ML. It also includes novel strategies and algorithms for query plan evaluation and selection. Roq includes a novel learned cost model that is designed to predict the cost of query execution and the associated risks and performs query optimization accordingly. We demonstrate that Roq provides significant improvements in robust query optimization compared with the state-of-the-art.
The integration of wireless communication and radar sensing is gaining the interest of researchers from wireless communication and radar societies. Sensing in Integrated Communication and Sensing (ICAS) systems differs from the traditional radar system in the configuration of transmitter-target-receiver, the operating frequency bands, and the transmitting waveform. It is necessary to understand how target electromagnetic signatures behave in this context. Therefore, this paper presents measurements and analysis of two important target signatures, reflectivity and micro-Doppler, for sensing in ICAS. These target signatures are measured in the state-of-the-art measurement system, Bistatische-Radar-Messeinrichtung (BiRa).