基于深度学习的分子建模的最新进步令人兴奋地加速硅药发现。可获得血清的生成模型，构建原子原子和键合或逐片键的分子。然而，许多药物发现项目需要固定的支架以存在于所生成的分子中，并纳入该约束仅探讨了该约束。在这里，我们提出了一种基于图形的模型，其自然地支持支架作为生成过程的初始种子，这是可能的，因为它不调节在发电历史上。我们的实验表明，Moler与最先进的方法进行了相当的方法，在无约会的分子优化任务上，并且在基于脚手架的任务上优于它们，而不是比现有方法从培训和样本更快的数量级。此外，我们展示了许多看似小设计选择对整体性能的影响。

The xView2 competition and xBD dataset spurred significant advancements in overhead building damage detection, but the competition's pixel level scoring can lead to reduced solution performance in areas with tight clusters of buildings or uninformative context. We seek to advance automatic building damage assessment for disaster relief by proposing an auxiliary challenge to the original xView2 competition. This new challenge involves a new dataset and metrics indicating solution performance when damage is more local and limited than in xBD. Our challenge measures a network's ability to identify individual buildings and their damage level without excessive reliance on the buildings' surroundings. Methods that succeed on this challenge will provide more fine-grained, precise damage information than original xView2 solutions. The best-performing xView2 networks' performances dropped noticeably in our new limited/local damage detection task. The common causes of failure observed are that (1) building objects and their classifications are not separated well, and (2) when they are, the classification is strongly biased by surrounding buildings and other damage context. Thus, we release our augmented version of the dataset with additional object-level scoring metrics https://gitlab.kitware.com/dennis.melamed/xfbd to test independence and separability of building objects, alongside the pixel-level performance metrics of the original competition. We also experiment with new baseline models which improve independence and separability of building damage predictions. Our results indicate that building damage detection is not a fully-solved problem, and we invite others to use and build on our dataset augmentations and metrics.

The availability of frequent and cost-free satellite images is in growing demand in the research world. Such satellite constellations as Landsat 8 and Sentinel-2 provide a massive amount of valuable data daily. However, the discrepancy in the sensors' characteristics of these satellites makes it senseless to use a segmentation model trained on either dataset and applied to another, which is why domain adaptation techniques have recently become an active research area in remote sensing. In this paper, an experiment of domain adaptation through style-transferring is conducted using the HRSemI2I model to narrow the sensor discrepancy between Landsat 8 and Sentinel-2. This paper's main contribution is analyzing the expediency of that approach by comparing the results of segmentation using domain-adapted images with those without adaptation. The HRSemI2I model, adjusted to work with 6-band imagery, shows significant intersection-over-union performance improvement for both mean and per class metrics. A second contribution is providing different schemes of generalization between two label schemes - NALCMS 2015 and CORINE. The first scheme is standardization through higher-level land cover classes, and the second is through harmonization validation in the field.

Molecular representation learning is crucial for the problem of molecular property prediction, where graph neural networks (GNNs) serve as an effective solution due to their structure modeling capabilities. Since labeled data is often scarce and expensive to obtain, it is a great challenge for GNNs to generalize in the extensive molecular space. Recently, the training paradigm of "pre-train, fine-tune" has been leveraged to improve the generalization capabilities of GNNs. It uses self-supervised information to pre-train the GNN, and then performs fine-tuning to optimize the downstream task with just a few labels. However, pre-training does not always yield statistically significant improvement, especially for self-supervised learning with random structural masking. In fact, the molecular structure is characterized by motif subgraphs, which are frequently occurring and influence molecular properties. To leverage the task-related motifs, we propose a novel paradigm of "pre-train, prompt, fine-tune" for molecular representation learning, named molecule continuous prompt tuning (MolCPT). MolCPT defines a motif prompting function that uses the pre-trained model to project the standalone input into an expressive prompt. The prompt effectively augments the molecular graph with meaningful motifs in the continuous representation space; this provides more structural patterns to aid the downstream classifier in identifying molecular properties. Extensive experiments on several benchmark datasets show that MolCPT efficiently generalizes pre-trained GNNs for molecular property prediction, with or without a few fine-tuning steps.

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.

As AI systems become more capable, we would like to enlist their help to supervise other AIs. We experiment with methods for training a harmless AI assistant through self-improvement, without any human labels identifying harmful outputs. The only human oversight is provided through a list of rules or principles, and so we refer to the method as 'Constitutional AI'. The process involves both a supervised learning and a reinforcement learning phase. In the supervised phase we sample from an initial model, then generate self-critiques and revisions, and then finetune the original model on revised responses. In the RL phase, we sample from the finetuned model, use a model to evaluate which of the two samples is better, and then train a preference model from this dataset of AI preferences. We then train with RL using the preference model as the reward signal, i.e. we use 'RL from AI Feedback' (RLAIF). As a result we are able to train a harmless but non-evasive AI assistant that engages with harmful queries by explaining its objections to them. Both the SL and RL methods can leverage chain-of-thought style reasoning to improve the human-judged performance and transparency of AI decision making. These methods make it possible to control AI behavior more precisely and with far fewer human labels.

Granular jamming has recently become popular in soft robotics with widespread applications including industrial gripping, surgical robotics and haptics. Previous work has investigated the use of various techniques that exploit the nature of granular physics to improve jamming performance, however this is generally underrepresented in the literature compared to its potential impact. We present the first research that exploits vibration-based fluidisation actively (e.g., during a grip) to elicit bespoke performance from granular jamming grippers. We augment a conventional universal gripper with a computer-controllled audio exciter, which is attached to the gripper via a 3D printed mount, and build an automated test rig to allow large-scale data collection to explore the effects of active vibration. We show that vibration in soft jamming grippers can improve holding strength. In a series of studies, we show that frequency and amplitude of the waveforms are key determinants to performance, and that jamming performance is also dependent on temporal properties of the induced waveform. We hope to encourage further study focused on active vibrational control of jamming in soft robotics to improve performance and increase diversity of potential applications.

As Artificial and Robotic Systems are increasingly deployed and relied upon for real-world applications, it is important that they exhibit the ability to continually learn and adapt in dynamically-changing environments, becoming Lifelong Learning Machines. Continual/lifelong learning (LL) involves minimizing catastrophic forgetting of old tasks while maximizing a model's capability to learn new tasks. This paper addresses the challenging lifelong reinforcement learning (L2RL) setting. Pushing the state-of-the-art forward in L2RL and making L2RL useful for practical applications requires more than developing individual L2RL algorithms; it requires making progress at the systems-level, especially research into the non-trivial problem of how to integrate multiple L2RL algorithms into a common framework. In this paper, we introduce the Lifelong Reinforcement Learning Components Framework (L2RLCF), which standardizes L2RL systems and assimilates different continual learning components (each addressing different aspects of the lifelong learning problem) into a unified system. As an instantiation of L2RLCF, we develop a standard API allowing easy integration of novel lifelong learning components. We describe a case study that demonstrates how multiple independently-developed LL components can be integrated into a single realized system. We also introduce an evaluation environment in order to measure the effect of combining various system components. Our evaluation environment employs different LL scenarios (sequences of tasks) consisting of Starcraft-2 minigames and allows for the fair, comprehensive, and quantitative comparison of different combinations of components within a challenging common evaluation environment.

Photo-identification (photo-id) is one of the main non-invasive capture-recapture methods utilised by marine researchers for monitoring cetacean (dolphin, whale, and porpoise) populations. This method has historically been performed manually resulting in high workload and cost due to the vast number of images collected. Recently automated aids have been developed to help speed-up photo-id, although they are often disjoint in their processing and do not utilise all available identifying information. Work presented in this paper aims to create a fully automatic photo-id aid capable of providing most likely matches based on all available information without the need for data pre-processing such as cropping. This is achieved through a pipeline of computer vision models and post-processing techniques aimed at detecting cetaceans in unedited field imagery before passing them downstream for individual level catalogue matching. The system is capable of handling previously uncatalogued individuals and flagging these for investigation thanks to catalogue similarity comparison. We evaluate the system against multiple real-life photo-id catalogues, achieving mAP@IOU[0.5] = 0.91, 0.96 for the task of dorsal fin detection on catalogues from Tanzania and the UK respectively and 83.1, 97.5% top-10 accuracy for the task of individual classification on catalogues from the UK and USA.

In the clinical setting of histopathology, whole-slide image (WSI) artifacts frequently arise, distorting regions of interest, and having a pernicious impact on WSI analysis. Image-to-image translation networks such as CycleGANs are in principle capable of learning an artifact removal function from unpaired data. However, we identify a surjection problem with artifact removal, and propose an weakly-supervised extension to CycleGAN to address this. We assemble a pan-cancer dataset comprising artifact and clean tiles from the TCGA database. Promising results highlight the soundness of our method.