离子液体（ILS）是可持续过程的重要溶剂，并且需要预测IL中溶质的活性系数（AC）。最近，矩阵完成方法（MCM），变压器和图神经网络（GNN）在预测二元混合物的AC方面表现出很高的精度，例如宇宙RS和UNIFAC优于公认的模型。 GNN在这里特别有希望，因为他们学习了分子图到特性的关系，而无需预处理，通常是变压器所需的，并且与MCMS不同，适用于不包括训练中不包括的分子。但是，对于ILS，目前缺少GNN应用程序。在此，我们提出了一个GNN，以预测IL中溶质的温度依赖性无限稀释液。我们在包括40,000多个AC值的数据库上训练GNN，并将其与最先进的MCM进行比较。 GNN和MCM实现了类似的高预测性能，GNN还可以对培训期间未考虑的IL和溶质的AC进行高质量的预测。

Despite technological and medical advances, the detection, interpretation, and treatment of cancer based on imaging data continue to pose significant challenges. These include inter-observer variability, class imbalance, dataset shifts, inter- and intra-tumour heterogeneity, malignancy determination, and treatment effect uncertainty. Given the recent advancements in Generative Adversarial Networks (GANs), data synthesis, and adversarial training, we assess the potential of these technologies to address a number of key challenges of cancer imaging. We categorise these challenges into (a) data scarcity and imbalance, (b) data access and privacy, (c) data annotation and segmentation, (d) cancer detection and diagnosis, and (e) tumour profiling, treatment planning and monitoring. Based on our analysis of 164 publications that apply adversarial training techniques in the context of cancer imaging, we highlight multiple underexplored solutions with research potential. We further contribute the Synthesis Study Trustworthiness Test (SynTRUST), a meta-analysis framework for assessing the validation rigour of medical image synthesis studies. SynTRUST is based on 26 concrete measures of thoroughness, reproducibility, usefulness, scalability, and tenability. Based on SynTRUST, we analyse 16 of the most promising cancer imaging challenge solutions and observe a high validation rigour in general, but also several desirable improvements. With this work, we strive to bridge the gap between the needs of the clinical cancer imaging community and the current and prospective research on data synthesis and adversarial networks in the artificial intelligence community.

Extracting complex structures from grid-based data is a common key step in automated medical image analysis. The conventional solution to recovering tree-structured geometries typically involves computing the minimal cost path through intermediate representations derived from segmentation masks. However, this methodology has significant limitations in the context of projective imaging of tree-structured 3D anatomical data such as coronary arteries, since there are often overlapping branches in the 2D projection. In this work, we propose a novel approach to predicting tree connectivity structure which reformulates the task as an optimization problem over individual steps of a recursive process. We design and train a two-stage model which leverages the UNet and Transformer architectures and introduces an image-based prompting technique. Our proposed method achieves compelling results on a pair of synthetic datasets, and outperforms a shortest-path baseline.

Coronary Computed Tomography Angiography (CCTA) provides information on the presence, extent, and severity of obstructive coronary artery disease. Large-scale clinical studies analyzing CCTA-derived metrics typically require ground-truth validation in the form of high-fidelity 3D intravascular imaging. However, manual rigid alignment of intravascular images to corresponding CCTA images is both time consuming and user-dependent. Moreover, intravascular modalities suffer from several non-rigid motion-induced distortions arising from distortions in the imaging catheter path. To address these issues, we here present a semi-automatic segmentation-based framework for both rigid and non-rigid matching of intravascular images to CCTA images. We formulate the problem in terms of finding the optimal \emph{virtual catheter path} that samples the CCTA data to recapitulate the coronary artery morphology found in the intravascular image. We validate our co-registration framework on a cohort of $n=40$ patients using bifurcation landmarks as ground truth for longitudinal and rotational registration. Our results indicate that our non-rigid registration significantly outperforms other co-registration approaches for luminal bifurcation alignment in both longitudinal (mean mismatch: 3.3 frames) and rotational directions (mean mismatch: 28.6 degrees). By providing a differentiable framework for automatic multi-modal intravascular data fusion, our developed co-registration modules significantly reduces the manual effort required to conduct large-scale multi-modal clinical studies while also providing a solid foundation for the development of machine learning-based co-registration approaches.

Artificial intelligence(AI) systems based on deep neural networks (DNNs) and machine learning (ML) algorithms are increasingly used to solve critical problems in bioinformatics, biomedical informatics, and precision medicine. However, complex DNN or ML models that are unavoidably opaque and perceived as black-box methods, may not be able to explain why and how they make certain decisions. Such black-box models are difficult to comprehend not only for targeted users and decision-makers but also for AI developers. Besides, in sensitive areas like healthcare, explainability and accountability are not only desirable properties of AI but also legal requirements -- especially when AI may have significant impacts on human lives. Explainable artificial intelligence (XAI) is an emerging field that aims to mitigate the opaqueness of black-box models and make it possible to interpret how AI systems make their decisions with transparency. An interpretable ML model can explain how it makes predictions and which factors affect the model's outcomes. The majority of state-of-the-art interpretable ML methods have been developed in a domain-agnostic way and originate from computer vision, automated reasoning, or even statistics. Many of these methods cannot be directly applied to bioinformatics problems, without prior customization, extension, and domain adoption. In this paper, we discuss the importance of explainability with a focus on bioinformatics. We analyse and comprehensively overview of model-specific and model-agnostic interpretable ML methods and tools. Via several case studies covering bioimaging, cancer genomics, and biomedical text mining, we show how bioinformatics research could benefit from XAI methods and how they could help improve decision fairness.

Curriculum learning and self-paced learning are the training strategies that gradually feed the samples from easy to more complex. They have captivated increasing attention due to their excellent performance in robotic vision. Most recent works focus on designing curricula based on difficulty levels in input samples or smoothing the feature maps. However, smoothing labels to control the learning utility in a curriculum manner is still unexplored. In this work, we design a paced curriculum by label smoothing (P-CBLS) using paced learning with uniform label smoothing (ULS) for classification tasks and fuse uniform and spatially varying label smoothing (SVLS) for semantic segmentation tasks in a curriculum manner. In ULS and SVLS, a bigger smoothing factor value enforces a heavy smoothing penalty in the true label and limits learning less information. Therefore, we design the curriculum by label smoothing (CBLS). We set a bigger smoothing value at the beginning of training and gradually decreased it to zero to control the model learning utility from lower to higher. We also designed a confidence-aware pacing function and combined it with our CBLS to investigate the benefits of various curricula. The proposed techniques are validated on four robotic surgery datasets of multi-class, multi-label classification, captioning, and segmentation tasks. We also investigate the robustness of our method by corrupting validation data into different severity levels. Our extensive analysis shows that the proposed method improves prediction accuracy and robustness.

Temporal reasoning is the task of predicting temporal relations of event pairs with corresponding contexts. While some temporal reasoning models perform reasonably well on in-domain benchmarks, we have little idea of the systems' generalizability due to existing datasets' limitations. In this work, we introduce a novel task named TODAY that bridges this gap with temporal differential analysis, which as the name suggests, evaluates if systems can correctly understand the effect of incremental changes. Specifically, TODAY makes slight context changes for given event pairs, and systems need to tell how this subtle contextual change will affect temporal relation distributions. To facilitate learning, TODAY also annotates human explanations. We show that existing models, including GPT-3, drop to random guessing on TODAY, suggesting that they heavily rely on spurious information rather than proper reasoning for temporal predictions. On the other hand, we show that TODAY's supervision style and explanation annotations can be used in joint learning and encourage models to use more appropriate signals during training and outperform across several benchmarks. TODAY can also be used to train models to solicit incidental supervision from noisy sources such as GPT-3 and moves farther towards generic temporal reasoning systems.

State-of-the-art 3D semantic segmentation models are trained on the off-the-shelf public benchmarks, but they often face the major challenge when these well-trained models are deployed to a new domain. In this paper, we propose an Active-and-Adaptive Segmentation (ADAS) baseline to enhance the weak cross-domain generalization ability of a well-trained 3D segmentation model, and bridge the point distribution gap between domains. Specifically, before the cross-domain adaptation stage begins, ADAS performs an active sampling operation to select a maximally-informative subset from both source and target domains for effective adaptation, reducing the adaptation difficulty under 3D scenarios. Benefiting from the rise of multi-modal 2D-3D datasets, ADAS utilizes a cross-modal attention-based feature fusion module that can extract a representative pair of image features and point features to achieve a bi-directional image-point feature interaction for better safe adaptation. Experimentally, ADAS is verified to be effective in many cross-domain settings including: 1) Unsupervised Domain Adaptation (UDA), which means that all samples from target domain are unlabeled; 2) Unsupervised Few-shot Domain Adaptation (UFDA) which means that only a few unlabeled samples are available in the unlabeled target domain; 3) Active Domain Adaptation (ADA) which means that the selected target samples by ADAS are manually annotated. Their results demonstrate that ADAS achieves a significant accuracy gain by easily coupling ADAS with self-training methods or off-the-shelf UDA works.

As language models (LMs) scale, they develop many novel behaviors, good and bad, exacerbating the need to evaluate how they behave. Prior work creates evaluations with crowdwork (which is time-consuming and expensive) or existing data sources (which are not always available). Here, we automatically generate evaluations with LMs. We explore approaches with varying amounts of human effort, from instructing LMs to write yes/no questions to making complex Winogender schemas with multiple stages of LM-based generation and filtering. Crowdworkers rate the examples as highly relevant and agree with 90-100% of labels, sometimes more so than corresponding human-written datasets. We generate 154 datasets and discover new cases of inverse scaling where LMs get worse with size. Larger LMs repeat back a dialog user's preferred answer ("sycophancy") and express greater desire to pursue concerning goals like resource acquisition and goal preservation. We also find some of the first examples of inverse scaling in RL from Human Feedback (RLHF), where more RLHF makes LMs worse. For example, RLHF makes LMs express stronger political views (on gun rights and immigration) and a greater desire to avoid shut down. Overall, LM-written evaluations are high-quality and let us quickly discover many novel LM behaviors.

In this paper, we discuss an imitation learning based method for reducing the calibration error for a mixed reality system consisting of a vision sensor and a projector. Unlike a head mounted display, in this setup, augmented information is available to a human subject via the projection of a scene into the real world. Inherently, the camera and projector need to be calibrated as a stereo setup to project accurate information in 3D space. Previous calibration processes require multiple recording and parameter tuning steps to achieve the desired calibration, which is usually time consuming process. In order to avoid such tedious calibration, we train a CNN model to iteratively correct the extrinsic offset given a QR code and a projected pattern. We discuss the overall system setup, data collection for training, and results of the auto-correction model.