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Effective representation of molecules is a crucial factor affecting the performance of artificial intelligence models. This study introduces a flexible, fragment-based, multiscale molecular representation framework called t-SMILES (tree-based SMILES) with three code algorithms: TSSA, TSDY and TSID. It describes molecules using SMILES-type strings obtained by performing a breadth-first search on a full binary tree formed from a fragmented molecular graph. Systematic evaluations using JTVAE, BRICS, MMPA, and Scaffold show the feasibility of constructing a multi-code molecular description system, where various descriptions complement each other, enhancing the overall performance. In addition, it can avoid overfitting and achieve higher novelty scores while maintaining reasonable similarity on labeled low-resource datasets, regardless of whether the model is original, data-augmented, or pre-trained then fine-tuned. Furthermore, it significantly outperforms classical SMILES, DeepSMILES, SELFIES and baseline models in goal-directed tasks. And it surpasses state-of-the-art fragment, graph and SMILES based approaches on ChEMBL, Zinc, and QM9.

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Traditional image processing methods employing partial differential equations (PDEs) offer a multitude of meaningful regularizers, along with valuable theoretical foundations for a wide range of image-related tasks. This makes their integration into neural networks a promising avenue. In this paper, we introduce a novel regularization approach inspired by the reverse process of PDE-based evolution models. Specifically, we propose inverse evolution layers (IELs), which serve as bad property amplifiers to penalize neural networks of which outputs have undesired characteristics. Using IELs, one can achieve specific regularization objectives and endow neural networks' outputs with corresponding properties of the PDE models. Our experiments, focusing on semantic segmentation tasks using heat-diffusion IELs, demonstrate their effectiveness in mitigating noisy label effects. Additionally, we develop curve-motion IELs to enforce convex shape regularization in neural network-based segmentation models for preventing the generation of concave outputs. Theoretical analysis confirms the efficacy of IELs as an effective regularization mechanism, particularly in handling training with label issues.

Ensuring the verifiability of model answers is a fundamental challenge for retrieval-augmented generation (RAG) in the question answering (QA) domain. Recently, self-citation prompting was proposed to make large language models (LLMs) generate citations to supporting documents along with their answers. However, self-citing LLMs often struggle to match the required format, refer to non-existent sources, and fail to faithfully reflect LLMs' context usage throughout the generation. In this work, we present MIRAGE --Model Internals-based RAG Explanations -- a plug-and-play approach using model internals for faithful answer attribution in RAG applications. MIRAGE detects context-sensitive answer tokens and pairs them with retrieved documents contributing to their prediction via saliency methods. We evaluate our proposed approach on a multilingual extractive QA dataset, finding high agreement with human answer attribution. On open-ended QA, MIRAGE achieves citation quality and efficiency comparable to self-citation while also allowing for a finer-grained control of attribution parameters. Our qualitative evaluation highlights the faithfulness of MIRAGE's attributions and underscores the promising application of model internals for RAG answer attribution.

In domains with interdependent data, such as graphs, quantifying the epistemic uncertainty of a Graph Neural Network (GNN) is challenging as uncertainty can arise at different structural scales. Existing techniques neglect this issue or only distinguish between structure-aware and structure-agnostic uncertainty without combining them into a single measure. We propose GEBM, an energy-based model (EBM) that provides high-quality uncertainty estimates by aggregating energy at different structural levels that naturally arise from graph diffusion. In contrast to logit-based EBMs, we provably induce an integrable density in the data space by regularizing the energy function. We introduce an evidential interpretation of our EBM that significantly improves the predictive robustness of the GNN. Our framework is a simple and effective post hoc method applicable to any pre-trained GNN that is sensitive to various distribution shifts. It consistently achieves the best separation of in-distribution and out-of-distribution data on 6 out of 7 anomaly types while having the best average rank over shifts on \emph{all} datasets.

Temporal relation extraction (TRE) aims to grasp the evolution of events or actions, and thus shape the workflow of associated tasks, so it holds promise in helping understand task requests initiated by requesters in crowdsourcing systems. However, existing methods still struggle with limited and unevenly distributed annotated data. Therefore, inspired by the abundant global knowledge stored within pre-trained language models (PLMs), we propose a multi-task prompt learning framework for TRE (TemPrompt), incorporating prompt tuning and contrastive learning to tackle these issues. To elicit more effective prompts for PLMs, we introduce a task-oriented prompt construction approach that thoroughly takes the myriad factors of TRE into consideration for automatic prompt generation. In addition, we present temporal event reasoning as a supplement to bolster the model's focus on events and temporal cues. The experimental results demonstrate that TemPrompt outperforms all compared baselines across the majority of metrics under both standard and few-shot settings. A case study is provided to validate its effectiveness in crowdsourcing scenarios.

The demand for processing vast volumes of data has surged dramatically due to the advancement of machine learning technology. Large-scale data processing necessitates substantial computational resources, prompting individuals and enterprises to turn to cloud services. Accompanying this trend is a growing concern regarding data leakage and misuse. Homomorphic encryption (HE) is one solution for safeguarding data privacy, enabling encrypted data to be processed securely in the cloud. However, we observe that encryption and decryption routines of some HE schemes require considerable computational resources, presenting non-trivial work for clients. In this paper, we propose an outsourced decryption protocol for RLWE-based HE schemes, which splits the original decryption into two routines, with the computationally intensive part executed remotely by the cloud. Its security relies on an invariant of the NTRU-search problem with a newly designed secret distribution. Cryptographic analyses are conducted to configure protocol parameters across varying security levels. Our experiments demonstrate that the proposed protocol achieves up to a $67\%$ acceleration in the client's local decryption, accompanied by a $50\%$ reduction in space usage.

Assessing tumor response to systemic therapies is one of the main applications of PET/CT. Routinely, only a small subset of index lesions out of multiple lesions is analyzed. However, this operator dependent selection may bias the results due to possible significant inter-metastatic heterogeneity of response to therapy. Automated, AI based approaches for lesion tracking hold promise in enabling the analysis of many more lesions and thus providing a better assessment of tumor response. This work introduces a Siamese CNN approach for lesion tracking between PET/CT scans. Our approach is applied on the laborious task of tracking a high number of bone lesions in full-body baseline and follow-up [68Ga]Ga- or [18F]F-PSMA PET/CT scans after two cycles of [177Lu]Lu-PSMA therapy of metastatic castration resistant prostate cancer patients. Data preparation includes lesion segmentation and affine registration. Our algorithm extracts suitable lesion patches and forwards them into a Siamese CNN trained to classify the lesion patch pairs as corresponding or non-corresponding lesions. Experiments have been performed with different input patch types and a Siamese network in 2D and 3D. The CNN model successfully learned to classify lesion assignments, reaching a lesion tracking accuracy of 83 % in its best configuration with an AUC = 0.91. For remaining lesions the pipeline accomplished a re-identification rate of 89 %. We proved that a CNN may facilitate the tracking of multiple lesions in PSMA PET/CT scans. Future clinical studies are necessary if this improves the prediction of the outcome of therapies.

Multiple instance learning (MIL) is a powerful tool to solve the weakly supervised classification in whole slide image (WSI) based pathology diagnosis. However, the current MIL methods are usually based on independent and identical distribution hypothesis, thus neglect the correlation among different instances. To address this problem, we proposed a new framework, called correlated MIL, and provided a proof for convergence. Based on this framework, we devised a Transformer based MIL (TransMIL), which explored both morphological and spatial information. The proposed TransMIL can effectively deal with unbalanced/balanced and binary/multiple classification with great visualization and interpretability. We conducted various experiments for three different computational pathology problems and achieved better performance and faster convergence compared with state-of-the-art methods. The test AUC for the binary tumor classification can be up to 93.09% over CAMELYON16 dataset. And the AUC over the cancer subtypes classification can be up to 96.03% and 98.82% over TCGA-NSCLC dataset and TCGA-RCC dataset, respectively.

The recent proliferation of knowledge graphs (KGs) coupled with incomplete or partial information, in the form of missing relations (links) between entities, has fueled a lot of research on knowledge base completion (also known as relation prediction). Several recent works suggest that convolutional neural network (CNN) based models generate richer and more expressive feature embeddings and hence also perform well on relation prediction. However, we observe that these KG embeddings treat triples independently and thus fail to cover the complex and hidden information that is inherently implicit in the local neighborhood surrounding a triple. To this effect, our paper proposes a novel attention based feature embedding that captures both entity and relation features in any given entity's neighborhood. Additionally, we also encapsulate relation clusters and multihop relations in our model. Our empirical study offers insights into the efficacy of our attention based model and we show marked performance gains in comparison to state of the art methods on all datasets.

Deep reinforcement learning has recently shown many impressive successes. However, one major obstacle towards applying such methods to real-world problems is their lack of data-efficiency. To this end, we propose the Bottleneck Simulator: a model-based reinforcement learning method which combines a learned, factorized transition model of the environment with rollout simulations to learn an effective policy from few examples. The learned transition model employs an abstract, discrete (bottleneck) state, which increases sample efficiency by reducing the number of model parameters and by exploiting structural properties of the environment. We provide a mathematical analysis of the Bottleneck Simulator in terms of fixed points of the learned policy, which reveals how performance is affected by four distinct sources of error: an error related to the abstract space structure, an error related to the transition model estimation variance, an error related to the transition model estimation bias, and an error related to the transition model class bias. Finally, we evaluate the Bottleneck Simulator on two natural language processing tasks: a text adventure game and a real-world, complex dialogue response selection task. On both tasks, the Bottleneck Simulator yields excellent performance beating competing approaches.

Recently, ensemble has been applied to deep metric learning to yield state-of-the-art results. Deep metric learning aims to learn deep neural networks for feature embeddings, distances of which satisfy given constraint. In deep metric learning, ensemble takes average of distances learned by multiple learners. As one important aspect of ensemble, the learners should be diverse in their feature embeddings. To this end, we propose an attention-based ensemble, which uses multiple attention masks, so that each learner can attend to different parts of the object. We also propose a divergence loss, which encourages diversity among the learners. The proposed method is applied to the standard benchmarks of deep metric learning and experimental results show that it outperforms the state-of-the-art methods by a significant margin on image retrieval tasks.

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