Modeling interacting dynamical systems, such as fluid dynamics and intermolecular interactions, is a fundamental research problem for understanding and simulating complex real-world systems. Many of these systems can be naturally represented by dynamic graphs, and graph neural network-based approaches have been proposed and shown promising performance. However, most of these approaches assume the underlying dynamics does not change over time, which is unfortunately untrue. For example, a molecular dynamics can be affected by the environment temperature over the time. In this paper, we take an attempt to provide a probabilistic view for time-varying dynamics and propose a model Context-attended Graph ODE (CARE) for modeling time-varying interacting dynamical systems. In our CARE, we explicitly use a context variable to model time-varying environment and construct an encoder to initialize the context variable from historical trajectories. Furthermore, we employ a neural ODE model to depict the dynamic evolution of the context variable inferred from system states. This context variable is incorporated into a coupled ODE to simultaneously drive the evolution of systems. Comprehensive experiments on four datasets demonstrate the effectiveness of our proposed CARE compared with several state-of-the-art approaches.

The capacity to achieve out-of-distribution (OOD) generalization is a hallmark of human intelligence and yet remains out of reach for machines. This remarkable capability has been attributed to our abilities to make conceptual abstraction and analogy, and to a mechanism known as indirection, which binds two representations and uses one representation to refer to the other. Inspired by these mechanisms, we hypothesize that OOD generalization may be achieved by performing analogymaking and indirection in the functional space instead of the data space as in current methods. To realize this, we design FINE(Functional Indirection Neural Estimator), a neural framework that learns to compose functions that map data input to output on-the-fly. FINE consists of a backbone network and a trainable semantic memory of basis weight matrices.

Deep Gradient Leakage (DGL) is a highly effective attack that recovers private training images from gradient vectors. This attack casts significant privacy challenges on distributed learning from clients with sensitive data, where clients are required to share gradients. Defending against such attacks requires but lacks an understanding of when and how privacy leakage happens, mostly because of the black-box nature of deep networks. In this paper, we propose a novel Inversion Influence Function (I2F) that establishes a closed-form connection between the recovered images and the private gradients by implicitly solving the DGL problem. Compared to directly solving DGL, I2F is scalable for analyzing deep networks, requiring only oracle access to gradients and Jacobian-vector products. We empirically demonstrate that I2F effectively approximated the DGL generally on different model architectures, datasets, modalities, attack implementations, and perturbation-based defenses. With this novel tool, we provide insights into effective gradient perturbation directions, the unfairness of privacy protection, and privacy-preferred model initialization.

The Combined Algorithm Selection and Hyperparameters optimization (CASH) problem is one of the fundamental problems in Automated Machine Learning (AutoML). Motivated by the success of ensemble learning, recent AutoML systems build post-hoc ensembles to output the final predictions instead of using the best single learner. However, while most CASH methods focus on searching for a single learner with the best performance, they neglect the diversity among base learners (i.e., they may suggest similar configurations to previously evaluated ones), which is also a crucial consideration when building an ensemble. To tackle this issue and further enhance the ensemble performance, we propose DivBO, a diversity-aware framework to inject explicit search of diversity into the CASH problems. In the framework, we propose to use a diversity surrogate to predict the pair-wise diversity of two unseen configurations. Furthermore, we introduce a temporary pool and a weighted acquisition function to guide the search of both performance and diversity based on Bayesian optimization. Empirical results on 15 public datasets show that DivBO achieves the best average ranks (1.82 and 1.73) on both validation and test errors among 10 compared methods, including post-hoc designs in recent AutoML systems and state-of-the-art baselines for ensemble learning on CASH problems.

Isomorphic Labs president Max Jaderberg said at WIRED Health in London that the startup has built a "broad and exciting pipeline of new medicines." Google DeepMind's AlphaFold has already revolutionized scientists' understanding of proteins . Now, the ability of the platform to design safe and effective drugs is about to be put to the test. Isomorphic Labs, the UK-based biotech spinoff of Google DeepMind, will soon begin human trials of drugs designed by its Nobel Prize-winning AI technology. "We're gearing up to go into the clinic," Isomorphic Labs president Max Jaderberg said on April 16 at WIRED Health in London.