Stranger Things: What could happen next as the show's finale looms? Spoiler warning: This contains some details about what has happened in the show so far, but does not reveal anything about the final four episodes. A Christmas feast may be around the corner, or perhaps another chocolate (no strawberry creams, thanks), but for fans of Stranger Things, another gift is waiting to be consumed. The grand finale of Netflix's hugely popular sci-fi fantasy horror series, which also showcases some questionable 80s fashion choices, is looming. Fans last saw the inhabitants of Hawkins in a perilous place as season five opened, with Demogorgons running rampant, along with the monstrous Vecna.

Yet, such GNN models pre-dominantly capture only lower order interactions, that is, pairwise relations among nodes, and also largely ignore intrinsic time-conditioned information on the underlying topology of multivariate time series. To address these limitations, we propose a new time-aware GNN architecture which amplifies the power of the recently emerged simplicial neural networks with a time-conditioned topological knowledge representation in a form of zigzag persistence. That is, our new approach, Zigzag Filtration Curve based Supra-Hodge Convolution Networks (ZFC-SHCN) is built upon the two main components: (i) a new highly computationally efficientzigzag persistence curve which allows us to systematically encode time-conditioned topological information, and (ii) a new temporal multiplex graph representation module for learning higher-order network interactions. We discuss theoretical properties of the proposed time-conditioned topological knowledge representation and extensively validate the new time-aware ZFC-SHCN model in conjunction with time series forecasting on a broad range of synthetic and real-world datasets: traffic flows, COVID-19 biosurveillance, Ethereum blockchain, surface air temperature, wind energy, and vector autoregressions. Our experiments demonstrate that the ZFC-SHCN achieves the state-of-the-art performance with lower requirements on computational costs.

One of the primary goals of systems neuroscience is to relate the structure of neural circuits to their function, yet patterns of connectivity are difficult to establish when recording from large populations in behaving organisms. Many previous approaches have attempted to estimate functional connectivity between neurons using statistical modeling of observational data, but these approaches rely heavily on parametric assumptions and are purely correlational. Recently, however, holographic photostimulation techniques have made it possible to precisely target selected ensembles of neurons, offering the possibility of establishing direct causal links. A naive method for inferring functional connections is to stimulate each individual neuron multiple times and observe the responses of cells in the local network, but this approach scales poorly with the number of neurons. Here, we propose a method based on noisy group testing that drastically increases the efficiency of this process in sparse networks. By stimulating small ensembles of neurons, we show that it is possible to recover binarized network connectivity with a number of tests that grows only logarithmically with population size under minimal statistical assumptions. Moreover, we prove that our approach, which reduces to an efficiently solvable convex optimization problem, can be related to Variational Bayesian inference on the binary connection weights, and we derive rigorous bounds on the posterior marginals. This allows us to extend our method to the streaming setting, where continuously updated posteriors allow for optional stopping, and we demonstrate the feasibility of inferring connectivity for networks of up to tens of thousands of neurons online.

Human-AI shared control allows human to interact and collaborate with autonomous agents to accomplish control tasks in complex environments. Previous Reinforcement Learning (RL) methods attempted goal-conditioned designs to achieve human-controllable policies at the cost of redesigning the reward function and training paradigm. Inspired by the neuroscience approach to investigate the motor cortex in primates, we develop a simple yet effective frequency-based approach called Policy Dissection to align the intermediate representation of the learned neural controller with the kinematic attributes of the agent behavior. Without modifying the neural controller or retraining the model, the proposed approach can convert a given RL-trained policy into a human-controllable policy. We evaluate the proposed approach on many RL tasks such as autonomous driving and locomotion. The experiments show that human-AI shared control system achieved by Policy Dissection in driving task can substantially improve the performance and safety in unseen traffic scenes. With human in the inference loop, the locomotion robots also exhibit versatile controllable motion skills even though they are only trained to move forward. Our results suggest the promising direction of implementing human-AI shared autonomy through interpreting the learned representation of the autonomous agents. Code and demo videos are available at https://metadriverse.github.io/policydissect

We consider two important aspects in understanding and editing images: modeling regular, program-like texture or patterns in 2D planes, and 3D posing of these planes in the scene. Unlike prior work on image-based program synthesis, which assumes the image contains a single visible 2D plane, we present Box Program Induction (BPI), which infers a program-like scene representation that simultaneously models repeated structure on multiple 2D planes, the 3D position and orientation of the planes, and camera parameters, all from a single image. Our model assumes a box prior, i.e., that the image captures either an inner view or an outer view of a box in 3D. It uses neural networks to infer visual cues such as vanishing points, wireframe lines to guide a search-based algorithm to find the program that best explains the image. Such a holistic, structured scene representation enables 3D-aware interactive image editing operations such as inpainting missing pixels, changing camera parameters, and extrapolate the image contents.

More recently, there has been a surge of interest in employing machine learning approaches to expedite the drug discovery process where virtual screening for hit discovery and ADMET prediction for lead optimization play essential roles. One of the main obstacles to the wide success of machine learning approaches in these two tasks is that the number of compounds labeled with activities or ADMET properties is too small to build an effective predictive model. This paper seeks to remedy the problem by transferring the knowledge from previous assays, namely in-vivo experiments, by different laboratories and against various target proteins. To accommodate these wildly different assays and capture the similarity between assays, we propose a functional rationalized meta-learning algorithm FRML for such knowledge transfer.

Raven's Progressive Matrices are multiple-choice intelligence tests, where one tries to complete the missing location in a 3x3 grid of abstract images. Previous attempts to address this test have focused solely on selecting the right answer out of the multiple choices. In this work, we focus, instead, on generating a correct answer given the grid, which is a harder task, by definition. The proposed neural model combines multiple advances in generative models, including employing multiple pathways through the same network, using the reparameterization trick along two pathways to make their encoding compatible, a selective application of variational losses, and a complex perceptual loss that is coupled with a selective backpropagation procedure. Our algorithm is able not only to generate a set of plausible answers but also to be competitive to the state of the art methods in multiple-choice tests.

Aimed at adapting a generative model to a novel generation task with only a few given data samples, the capability of few-shot generation is crucial for many real-world applications with limited data, \emph{e.g.}, artistic domains.Instead of training from scratch, recent works tend to leverage the prior knowledge stored in previous datasets, which is quite similar to the memory mechanism of human intelligence, but few of these works directly imitate the memory-recall mechanism that humans make good use of in accomplishing creative tasks, \emph{e.g.}, painting and writing.Inspired by the memory mechanism of human brain, in this work, we carefully design a variational structured memory module (VSM), which can simultaneously store both episodic and semantic memories to assist existing generative models efficiently recall these memories during sample generation.Meanwhile, we introduce a bionic memory updating strategy for the conversion between episodic and semantic memories, which can also model the uncertainty during conversion.Then, we combine the developed VSM with various generative models under the Bayesian framework, and evaluate these memory-augmented generative models with few-shot generation tasks, demonstrating the effectiveness of our methods.

Virtual, make-on-demand chemical libraries have transformed early-stage drug discovery by unlocking vast, synthetically accessible regions of chemical space. Recent years have witnessed rapid growth in these libraries from millions to trillions of compounds, hiding undiscovered, potent hits for a variety of therapeutic targets. However, they are quickly approaching a size beyond that which permits explicit enumeration, presenting new challenges for virtual screening. To overcome these challenges, we propose the Combinatorial Synthesis Library Variational Auto-Encoder (CSLVAE). The proposed generative model represents such libraries as a differentiable, hierarchically-organized database. Given a compound from the library, the molecular encoder constructs a query for retrieval, which is utilized by the molecular decoder to reconstruct the compound by first decoding its chemical reaction and subsequently decoding its reactants.

A central challenge in this field is to generate molecules with specific properties while also producing a wide range of diverse candidates. Although advanced technologies such as transformer models and reinforcement learning have been applied in drug design, their potential has not been fully realized. Therefore, we propose MolRL-MGPT, a reinforcement learning algorithm with multiple GPT agents for drug molecular generation. To promote molecular diversity, we encourage the agents to collaborate in searching for desirable molecules in diverse directions. Our algorithm has shown promising results on the GuacaMol benchmark and exhibits efficacy in designing inhibitors against SARS-CoV-2 protein targets.