To show that the larger library allows our model to generate more unique molecules, we provide quality scores of our model (FREED(PE)) trained with the small library and the large, unfiltered libraryinTable2andTable3. Lastly, for 5ht1b, the scaffold and the generated molecule are docked in different binding sites. Since the generated molecule of 5ht1b is twice the size of the 5ht1b scaffold, we assume that the generated molecule could not fit in the originalbindingpocket. In this experiment, we tested our model's performance on the larger action space. We constructed a fragment library of 350 fragments and a fragment library of 1k fragments and trained our model on both libraries.

Many recent advances in machine learning are driven by a challenging trifecta: large data size $N$, high dimensions, and expensive algorithms. In this setting, cross-validation (CV) serves as an important tool for model assessment. Recent advances in approximate cross validation (ACV) provide accurate approximations to CV with only a single model fit, avoiding traditional CV's requirement for repeated runs of expensive algorithms. Unfortunately, these ACV methods can lose both speed and accuracy in high dimensions --- unless sparsity structure is present in the data. Fortunately, there is an alternative type of simplifying structure that is present in most data: approximate low rank (ALR).

AI agents are increasingly deployed to automate complex enterprise workflows, yet evidence of their effectiveness in identity governance is limited. We report results from the first randomized controlled trial (RCT) evaluating an AI agent for Conditional Access (CA) policy management in Microsoft Entra. The agent assists with four high-value tasks: policy merging, Zero-Trust baseline gap detection, phased rollout planning, and user-policy alignment. In a production-grade environment, 162 identity administrators were randomly assigned to a control group (no agent) or treatment group (agent-assisted) and asked to perform these tasks. Agent access produced substantial gains: accuracy improved by 48% and task completion time decreased by 43% while holding accuracy constant. The largest benefits emerged on cognitively demanding tasks such as baseline gap detection. These findings demonstrate that purpose-built AI agents can significantly enhance both speed and accuracy in identity administration.

Scaling has been a critical factor in improving model performance and generalization across various fields of machine learning.It involves how a model's performance changes with increases in model size or input data, as well as how efficiently computational resources are utilized to support this growth. Despite successes in scaling other types of machine learning models, the study of scaling in Neural Network Interatomic Potentials (NNIPs) remains limited. NNIPs act as surrogate models for ab initio quantum mechanical calculations, predicting the energy and forces between atoms in molecules and materials based on atomic configurations. The dominant paradigm in this field is to incorporate numerous physical domain constraints into the model, such as symmetry constraints like rotational equivariance. We contend that these increasingly complex domain constraints inhibit the scaling ability of NNIPs, and such strategies are likely to cause model performance to plateau in the long run.

Many recent advances in machine learning are driven by a challenging trifecta: large data size N, high dimensions, and expensive algorithms. In this setting, cross-validation (CV) serves as an important tool for model assessment. Recent advances in approximate cross validation (ACV) provide accurate approximations to CV with only a single model fit, avoiding traditional CV's requirement for repeated runs of expensive algorithms. Unfortunately, these ACV methods can lose both speed and accuracy in high dimensions --- unless sparsity structure is present in the data. Fortunately, there is an alternative type of simplifying structure that is present in most data: approximate low rank (ALR).

Real-time object detection in indoor settings is a challenging area of computer vision, faced with unique obstacles such as variable lighting and complex backgrounds. This field holds significant potential to revolutionize applications like augmented and mixed realities by enabling more seamless interactions between digital content and the physical world. However, the scarcity of research specifically fitted to the intricacies of indoor environments has highlighted a clear gap in the literature. To address this, our study delves into the evaluation of existing datasets and computational models, leading to the creation of a refined dataset. This new dataset is derived from OpenImages v7, focusing exclusively on 32 indoor categories selected for their relevance to real-world applications. Alongside this, we present an adaptation of a CNN detection model, incorporating an attention mechanism to enhance the model's ability to discern and prioritize critical features within cluttered indoor scenes. Our findings demonstrate that this approach is not just competitive with existing state-of-the-art models in accuracy and speed but also opens new avenues for research and application in the field of real-time indoor object detection.

Aphid infestations are one of the primary causes of extensive damage to wheat and sorghum fields and are one of the most common vectors for plant viruses, resulting in significant agricultural yield losses. To address this problem, farmers often employ the inefficient use of harmful chemical pesticides that have negative health and environmental impacts. As a result, a large amount of pesticide is wasted on areas without significant pest infestation. This brings to attention the urgent need for an intelligent autonomous system that can locate and spray sufficiently large infestations selectively within the complex crop canopies. We have developed a large multi-scale dataset for aphid cluster detection and segmentation, collected from actual sorghum fields and meticulously annotated to include clusters of aphids. Our dataset comprises a total of 54,742 image patches, showcasing a variety of viewpoints, diverse lighting conditions, and multiple scales, highlighting its effectiveness for real-world applications. In this study, we trained and evaluated four real-time semantic segmentation models and three object detection models specifically for aphid cluster segmentation and detection. Considering the balance between accuracy and efficiency, Fast-SCNN delivered the most effective segmentation results, achieving 80.46% mean precision, 81.21% mean recall, and 91.66 frames per second (FPS). For object detection, RT-DETR exhibited the best overall performance with a 61.63% mean average precision (mAP), 92.6% mean recall, and 72.55 on an NVIDIA V100 GPU. Our experiments further indicate that aphid cluster segmentation is more suitable for assessing aphid infestations than using detection models.

Users want inference to be both fast and accurate, but quality often comes at the cost of speed. The field has experimented with approximate inference algorithms that make different speed-accuracy tradeoffs (for particular problems and datasets). We aim to explore this space automatically, focusing here on the case of agenda-based syntactic parsing [12]. Unfortunately, off-the-shelf reinforcement learning techniques fail to learn good policies: the state space is simply too large to explore naively. An attempt to counteract this by applying imitation learning algorithms also fails: the "teacher" follows a far better policy than anything in our learner's policy space, free of the speed-accuracy tradeoff that arises when oracle information is unavailable, and thus largely insensitive to the known reward functfion. We propose a hybrid reinforcement/apprenticeship learning algorithm that learns to speed up an initial policy, trading off accuracy for speed according to various settings of a speed term in the loss function.

Two-branch network architecture has shown its efficiency and effectiveness in real-time semantic segmentation tasks. However, direct fusion of high-resolution details and low-frequency context has the drawback of detailed features being easily overwhelmed by surrounding contextual information. This overshoot phenomenon limits the improvement of the segmentation accuracy of existing two-branch models. In this paper, we make a connection between Convolutional Neural Networks (CNN) and Proportional-Integral-Derivative (PID) controllers and reveal that a two-branch network is equivalent to a Proportional-Integral (PI) controller, which inherently suffers from similar overshoot issues. To alleviate this problem, we propose a novel three-branch network architecture: PIDNet, which contains three branches to parse detailed, context and boundary information, respectively, and employs boundary attention to guide the fusion of detailed and context branches. Our family of PIDNets achieve the best trade-off between inference speed and accuracy and their accuracy surpasses all the existing models with similar inference speed on the Cityscapes and CamVid datasets. Specifically, PIDNet-S achieves 78.6% mIOU with inference speed of 93.2 FPS on Cityscapes and 80.1% mIOU with speed of 153.7 FPS on CamVid.

Editor's note: This is part of a KSL.com series looking at the rise of artificial intelligence technology tools such as ChatGPT, the opportunities and risks they pose and what impacts they could have on various aspects of our daily lives. In the 1992 movie "Wayne's World," the character Garth is working on a robotic arm when Benjamin comes to ask him about making a change to his show. "We fear change," Garth says. He then looks down at the mechanical hand and begins to repeatedly smash it with a hammer. Many Americans have a similar reaction to change and technology, especially when it comes to using artificial intelligence in health care.