Integration of cognitive tasks into artificial general intelligence test for large models.

During the evolution of large models, performance evaluation is necessary for assessing their capabilities. However, current model evaluations mainly rely on specific tasks and datasets, lacking a united framework for assessing the multidimensional intelligence of large models. In this perspective, we advocate for a comprehensive framework of cognitive science-inspired artificial general intelligence (AGI) tests, including crystallized, fluid, social, and embodied intelligence. The AGI tests consist of well-designed cognitive tests adopted from human intelligence tests, and then naturally encapsulates into an immersive virtual community. We propose increasing the complexity of AGI testing tasks commensurate with advancements in large models and emphasizing the necessity for the interpretation of test results to avoid false negatives and false positives. We believe that cognitive science-inspired AGI tests will effectively guide the targeted improvement of large models in specific dimensions of intelligence and accelerate the integration of large models into human society.

Can Pretrained Models Really Learn Better Molecular Representations for AI-Aided Drug Discovery?

Self-supervised pretrained models are gaining increasingly more popularity in AI-aided drug discovery, leading to more and more pretrained models with the promise that they can extract better feature representations for molecules. Yet, the quality of learned representations has not been fully explored. In this work, inspired by the two phenomena of Activity Cliffs (ACs) and Scaffold Hopping (SH) in traditional Quantitative Structure-Activity Relationship analysis, we propose a method named Representation-Property Relationship Analysis (RePRA) to evaluate the quality of the representations extracted by the pretrained model and visualize the relationship between the representations and properties. The concepts of ACs and SH are generalized from the structure-activity context to the representation-property context, and the underlying principles of RePRA are analyzed theoretically. Two scores are designed to measure the generalized ACs and SH detected by RePRA, and therefore, the quality of representations can be evaluated. In experiments, representations of molecules from 10 target tasks generated by 7 pretrained models are analyzed. The results indicate that the state-of-the-art pretrained models can overcome some shortcomings of canonical Extended-Connectivity FingerPrints, while the correlation between the basis of the representation space and specific molecular substructures are not explicit. Thus, some representations could be even worse than the canonical fingerprints. Our method enables researchers to evaluate the quality of molecular representations generated by their proposed self-supervised pretrained models. And our findings can guide the community to develop better pretraining techniques to regularize the occurrence of ACs and SH.

Cross-dependent graph neural networks for molecular property prediction.

MOTIVATION: The crux of molecular property prediction is to generate meaningful representations of the molecules. One promising route is to exploit the molecular graph structure through graph neural networks (GNNs). Both atoms and bonds significantly affect the chemical properties of a molecule, so an expressive model ought to exploit both node (atom) and edge (bond) information simultaneously. Inspired by this observation, we explore the multi-view modeling with GNN (MVGNN) to form a novel paralleled framework, which considers both atoms and bonds equally important when learning molecular representations. In specific, one view is atom-central and the other view is bond-central, then the two views are circulated via specifically designed components to enable more accurate predictions. To further enhance the expressive power of MVGNN, we propose a cross-dependent message-passing scheme to enhance information communication of different views. The overall framework is termed as CD-MVGNN. RESULTS: We theoretically justify the expressiveness of the proposed model in terms of distinguishing non-isomorphism graphs. Extensive experiments demonstrate that CD-MVGNN achieves remarkably superior performance over the state-of-the-art models on various challenging benchmarks. Meanwhile, visualization results of the node importance are consistent with prior knowledge, which confirms the interpretability power of CD-MVGNN. AVAILABILITY AND IMPLEMENTATION: The code and data underlying this work are available in GitHub at https://github.com/uta-smile/CD-MVGNN. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.

Recognizing Predictive Substructures with Subgraph Information Bottleneck.

The emergence of Graph Convolutional Network (GCN) has greatly boosted the progress of graph learning. However, two disturbing factors, noise and redundancy in graph data, and lack of interpretation for prediction results, impede further development of GCN. One solution is to recognize a predictive yet compressed subgraph to get rid of the noise and redundancy and obtain the interpretable part of the graph. This setting of subgraph is similar to the information bottleneck (IB) principle, which is less studied on graph-structured data and GCN. Inspired by the IB principle, we propose a novel subgraph information bottleneck (SIB) framework to recognize such subgraphs, named IB-subgraph. However, the intractability of mutual information and the discrete nature of graph data makes the objective of SIB notoriously hard to optimize. To this end, we introduce a bilevel optimization scheme coupled with a mutual information estimator for irregular graphs. Moreover, we propose a continuous relaxation for subgraph selection with a connectivity loss for stabilization. We further theoretically prove the error bound of our estimation scheme for mutual information and the noise-invariant nature of IB-subgraph. Extensive experiments on graph learning and large-scale point cloud tasks demonstrate the superior property of IB-subgraph.

Parallel Coordinate Descent Newton Method for Efficient L1 -Regularized Loss Minimization.

The recent years have witnessed advances in parallel algorithms for large-scale optimization problems. Notwithstanding the demonstrated success, existing algorithms that parallelize over features are usually limited by divergence issues under high parallelism or require data preprocessing to alleviate these problems. In this paper, we propose a Parallel Coordinate Descent algorithm using approximate Newton steps (PCDN) that is guaranteed to converge globally without data preprocessing. The key component of the PCDN algorithm is the high-dimensional line search, which guarantees the global convergence with high parallelism. The PCDN algorithm randomly partitions the feature set into b subsets/bundles of size P , and sequentially processes each bundle by first computing the descent directions for each feature in parallel and then conducting P -dimensional line search to compute the step size. We show that: 1) the PCDN algorithm is guaranteed to converge globally despite increasing parallelism and 2) the PCDN algorithm converges to the specified accuracy ϵ within the limited iteration number of Tϵ , and Tϵ decreases with increasing parallelism. In addition, the data transfer and synchronization cost of the P -dimensional line search can be minimized by maintaining intermediate quantities. For concreteness, the proposed PCDN algorithm is applied to L1 -regularized logistic regression and L1 -regularized L2 -loss support vector machine problems. Experimental evaluations on seven benchmark data sets show that the PCDN algorithm exploits parallelism well and outperforms the state-of-the-art methods.