Artificial intelligence (AI) has been widely applied in drug discovery with a major task as molecular property prediction. Despite booming techniques in molecular representation learning, fundamentals underlying molecular property prediction haven't been carefully examined yet. In this study, we conducted a systematic evaluation on a collection of representative models using various molecular representations. In addition to the commonly used MoleculeNet benchmark datasets, we also assembled a suite of opioids-related datasets from ChEMBL and two additional activity datasets from literature. To interrogate the basic predictive power, we also assembled a series of descriptors datasets with varying sizes to evaluate the models' performance. In total, we trained 62,820 models, including 50,220 models on fixed representations, 4,200 models on SMILES sequences and 8,400 models on molecular graphs. We first conducted dataset profiling and highlighted the activity-cliffs issue in the opioids-related datasets. We then conducted rigorous model evaluation and addressed key questions therein. Furthermore, we examined inter-/intra-scaffold chemical space generalization and found that activity cliffs significantly can impact prediction performance. Based on extensive experimentation and rigorous comparison, representation learning models still show limited performance in molecular property prediction in most datasets. Finally, we explored into potential causes why representation learning models fail and highlighted the importance of dataset size. By taking this respite, we reflected on the fundamentals underlying molecular property prediction, the awareness of which can, hopefully, bring better AI techniques in this field.
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ACM/IEEE第23屆模型驅動工程語言和系統國際會議，是模型驅動軟件和系統工程的首要會議系列，由ACM-SIGSOFT和IEEE-TCSE支持組織。自1998年以來，模型涵蓋了建模的各個方面，從語言和方法到工具和應用程序。模特的參加者來自不同的背景，包括研究人員、學者、工程師和工業專業人士。MODELS 2019是一個論壇，參與者可以圍繞建模和模型驅動的軟件和系統交流前沿研究成果和創新實踐經驗。今年的版本將為建模社區提供進一步推進建模基礎的機會，并在網絡物理系統、嵌入式系統、社會技術系統、云計算、大數據、機器學習、安全、開源等新興領域提出建模的創新應用以及可持續性。
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Performing tasks in a physical environment is a crucial yet challenging problem for AI systems operating in the real world. Physics simulation-based tasks are often employed to facilitate research that addresses this challenge. In this paper, first, we present a systematic approach for defining a physical scenario using a causal sequence of physical interactions between objects. Then, we propose a methodology for generating tasks in a physics-simulating environment using these defined scenarios as inputs. Our approach enables a better understanding of the granular mechanics required for solving physics-based tasks, thereby facilitating accurate evaluation of AI systems' physical reasoning capabilities. We demonstrate our proposed task generation methodology using the physics-based puzzle game Angry Birds and evaluate the generated tasks using a range of metrics, including physical stability, solvability using intended physical interactions, and accidental solvability using unintended solutions. We believe that the tasks generated using our proposed methodology can facilitate a nuanced evaluation of physical reasoning agents, thus paving the way for the development of agents for more sophisticated real-world applications.
The generalized quadratic assignment problem (GQAP) is one of the hardest problems to solve in the operations research area. The GQAP addressed in this work is defined as the task of minimizing the assignment and transportation costs of assigning a set of facilities to a set of locations. The facilities have different space requirements, and the locations have different space capacities. Multiple facilities can be assigned to each location if the space capacity is not violated. In this work, three instances of GQAP in different situations are presented. Then, a genetic algorithm is developed to solve the GQAP instances. Finally, the local neighborhood search with the steepest descend strategy is constructed and applied to the final solution obtained by the GA, and the final solution is compared with the best solution found by MPL/CPLEX software and reference papers. The results show that the developed GA heuristic is effective for solving the GQAP.
Recent work on deep reinforcement learning (DRL) has pointed out that algorithmic information about good policies can be extracted from offline data which lack explicit information about executed actions. For example, videos of humans or robots may convey a lot of implicit information about rewarding action sequences, but a DRL machine that wants to profit from watching such videos must first learn by itself to identify and recognize relevant states/actions/rewards. Without relying on ground-truth annotations, our new method called Deep State Identifier learns to predict returns from episodes encoded as videos. Then it uses a kind of mask-based sensitivity analysis to extract/identify important critical states. Extensive experiments showcase our method's potential for understanding and improving agent behavior. The source code and the generated datasets are available at //github.com/AI-Initiative-KAUST/VideoRLCS.
Video anomaly detection (VAD) is an important but challenging task in computer vision. The main challenge rises due to the rarity of training samples to model all anomaly cases. Hence, semi-supervised anomaly detection methods have gotten more attention, since they focus on modeling normals and they detect anomalies by measuring the deviations from normal patterns. Despite impressive advances of these methods in modeling normal motion and appearance, long-term motion modeling has not been effectively explored so far. Inspired by the abilities of the future frame prediction proxy-task, we introduce the task of future video prediction from a single frame, as a novel proxy-task for video anomaly detection. This proxy-task alleviates the challenges of previous methods in learning longer motion patterns. Moreover, we replace the initial and future raw frames with their corresponding semantic segmentation map, which not only makes the method aware of object class but also makes the prediction task less complex for the model. Extensive experiments on the benchmark datasets (ShanghaiTech, UCSD-Ped1, and UCSD-Ped2) show the effectiveness of the method and the superiority of its performance compared to SOTA prediction-based VAD methods.
Recent artificial intelligence (AI) systems have reached milestones in "grand challenges" ranging from Go to protein-folding. The capability to retrieve medical knowledge, reason over it, and answer medical questions comparably to physicians has long been viewed as one such grand challenge. Large language models (LLMs) have catalyzed significant progress in medical question answering; Med-PaLM was the first model to exceed a "passing" score in US Medical Licensing Examination (USMLE) style questions with a score of 67.2% on the MedQA dataset. However, this and other prior work suggested significant room for improvement, especially when models' answers were compared to clinicians' answers. Here we present Med-PaLM 2, which bridges these gaps by leveraging a combination of base LLM improvements (PaLM 2), medical domain finetuning, and prompting strategies including a novel ensemble refinement approach. Med-PaLM 2 scored up to 86.5% on the MedQA dataset, improving upon Med-PaLM by over 19% and setting a new state-of-the-art. We also observed performance approaching or exceeding state-of-the-art across MedMCQA, PubMedQA, and MMLU clinical topics datasets. We performed detailed human evaluations on long-form questions along multiple axes relevant to clinical applications. In pairwise comparative ranking of 1066 consumer medical questions, physicians preferred Med-PaLM 2 answers to those produced by physicians on eight of nine axes pertaining to clinical utility (p < 0.001). We also observed significant improvements compared to Med-PaLM on every evaluation axis (p < 0.001) on newly introduced datasets of 240 long-form "adversarial" questions to probe LLM limitations. While further studies are necessary to validate the efficacy of these models in real-world settings, these results highlight rapid progress towards physician-level performance in medical question answering.
In pace with developments in the research field of artificial intelligence, knowledge graphs (KGs) have attracted a surge of interest from both academia and industry. As a representation of semantic relations between entities, KGs have proven to be particularly relevant for natural language processing (NLP), experiencing a rapid spread and wide adoption within recent years. Given the increasing amount of research work in this area, several KG-related approaches have been surveyed in the NLP research community. However, a comprehensive study that categorizes established topics and reviews the maturity of individual research streams remains absent to this day. Contributing to closing this gap, we systematically analyzed 507 papers from the literature on KGs in NLP. Our survey encompasses a multifaceted review of tasks, research types, and contributions. As a result, we present a structured overview of the research landscape, provide a taxonomy of tasks, summarize our findings, and highlight directions for future work.
Spectral clustering (SC) is a popular clustering technique to find strongly connected communities on a graph. SC can be used in Graph Neural Networks (GNNs) to implement pooling operations that aggregate nodes belonging to the same cluster. However, the eigendecomposition of the Laplacian is expensive and, since clustering results are graph-specific, pooling methods based on SC must perform a new optimization for each new sample. In this paper, we propose a graph clustering approach that addresses these limitations of SC. We formulate a continuous relaxation of the normalized minCUT problem and train a GNN to compute cluster assignments that minimize this objective. Our GNN-based implementation is differentiable, does not require to compute the spectral decomposition, and learns a clustering function that can be quickly evaluated on out-of-sample graphs. From the proposed clustering method, we design a graph pooling operator that overcomes some important limitations of state-of-the-art graph pooling techniques and achieves the best performance in several supervised and unsupervised tasks.
Translational distance-based knowledge graph embedding has shown progressive improvements on the link prediction task, from TransE to the latest state-of-the-art RotatE. However, N-1, 1-N and N-N predictions still remain challenging. In this work, we propose a novel translational distance-based approach for knowledge graph link prediction. The proposed method includes two-folds, first we extend the RotatE from 2D complex domain to high dimension space with orthogonal transforms to model relations for better modeling capacity. Second, the graph context is explicitly modeled via two directed context representations. These context representations are used as part of the distance scoring function to measure the plausibility of the triples during training and inference. The proposed approach effectively improves prediction accuracy on the difficult N-1, 1-N and N-N cases for knowledge graph link prediction task. The experimental results show that it achieves better performance on two benchmark data sets compared to the baseline RotatE, especially on data set (FB15k-237) with many high in-degree connection nodes.
Visual Question Answering (VQA) models have struggled with counting objects in natural images so far. We identify a fundamental problem due to soft attention in these models as a cause. To circumvent this problem, we propose a neural network component that allows robust counting from object proposals. Experiments on a toy task show the effectiveness of this component and we obtain state-of-the-art accuracy on the number category of the VQA v2 dataset without negatively affecting other categories, even outperforming ensemble models with our single model. On a difficult balanced pair metric, the component gives a substantial improvement in counting over a strong baseline by 6.6%.
Recommender System (RS) is a hot area where artificial intelligence (AI) techniques can be effectively applied to improve performance. Since the well-known Netflix Challenge, collaborative filtering (CF) has become the most popular and effective recommendation method. Despite their success in CF, various AI techniques still have to face the data sparsity and cold start problems. Previous works tried to solve these two problems by utilizing auxiliary information, such as social connections among users and meta-data of items. However, they process different types of information separately, leading to information loss. In this work, we propose to utilize Heterogeneous Information Network (HIN), which is a natural and general representation of different types of data, to enhance CF-based recommending methods. HIN-based recommender systems face two problems: how to represent high-level semantics for recommendation and how to fuse the heterogeneous information to recommend. To address these problems, we propose to applying meta-graph to HIN-based RS and solve the information fusion problem with a "matrix factorization (MF) + factorization machine (FM)" framework. For the "MF" part, we obtain user-item similarity matrices from each meta-graph and adopt low-rank matrix approximation to get latent features for both users and items. For the "FM" part, we propose to apply FM with Group lasso (FMG) on the obtained features to simultaneously predict missing ratings and select useful meta-graphs. Experimental results on two large real-world datasets, i.e., Amazon and Yelp, show that our proposed approach is better than that of the state-of-the-art FM and other HIN-based recommending methods.
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