A minimalistic representation model for head direction system

We present a minimalistic representation model for the head direction (HD) system, aiming to learn a high-dimensional representation of head direction that captures essential properties of HD cells. Our model is a representation of rotation group $U(1)$, and we study both the fully connected version and convolutional version. We demonstrate the emergence of Gaussian-like tuning profiles and a 2D circle geometry in both versions of the model. We also demonstrate that the learned model is capable of accurate path integration.

DODT: Enhanced Online Decision Transformer Learning through Dreamer's Actor-Critic Trajectory Forecasting

Advancements in reinforcement learning have led to the development of sophisticated models capable of learning complex decision-making tasks. However, efficiently integrating world models with decision transformers remains a challenge. In this paper, we introduce a novel approach that combines the Dreamer algorithm's ability to generate anticipatory trajectories with the adaptive learning strengths of the Online Decision Transformer. Our methodology enables parallel training where Dreamer-produced trajectories enhance the contextual decision-making of the transformer, creating a bidirectional enhancement loop. We empirically demonstrate the efficacy of our approach on a suite of challenging benchmarks, achieving notable improvements in sample efficiency and reward maximization over existing methods. Our results indicate that the proposed integrated framework not only accelerates learning but also showcases robustness in diverse and dynamic scenarios, marking a significant step forward in model-based reinforcement learning.

Latent Space Energy-based Neural ODEs

This paper introduces a novel family of deep dynamical models designed to represent continuous-time sequence data. This family of models generates each data point in the time series by a neural emission model, which is a non-linear transformation of a latent state vector. The trajectory of the latent states is implicitly described by a neural ordinary differential equation (ODE), with the initial state following an informative prior distribution parameterized by an energy-based model. Furthermore, we can extend this model to disentangle dynamic states from underlying static factors of variation, represented as time-invariant variables in the latent space. We train the model using maximum likelihood estimation with Markov chain Monte Carlo (MCMC) in an end-to-end manner, without requiring additional assisting components such as an inference network. Our experiments on oscillating systems, videos and real-world state sequences (MuJoCo) illustrate that ODEs with the learnable energy-based prior outperform existing counterparts, and can generalize to new dynamic parameterization, enabling long-horizon predictions.

Latent Energy-Based Odyssey: Black-Box Optimization via Expanded Exploration in the Energy-Based Latent Space

Offline Black-Box Optimization (BBO) aims at optimizing a black-box function using the knowledge from a pre-collected offline dataset of function values and corresponding input designs. However, the high-dimensional and highly-multimodal input design space of black-box function pose inherent challenges for most existing methods that model and operate directly upon input designs. These issues include but are not limited to high sample complexity, which relates to inaccurate approximation of black-box function; and insufficient coverage and exploration of input design modes, which leads to suboptimal proposal of new input designs. In this work, we consider finding a latent space that serves as a compressed yet accurate representation of the design-value joint space, enabling effective latent exploration of high-value input design modes. To this end, we formulate an learnable energy-based latent space, and propose Noise-intensified Telescoping density-Ratio Estimation (NTRE) scheme for variational learning of an accurate latent space model without costly Markov Chain Monte Carlo. The optimization process is then exploration of high-value designs guided by the learned energy-based model in the latent space, formulated as gradient-based sampling from a latent-variable-parameterized inverse model. We show that our particular parameterization encourages expanded exploration around high-value design modes, motivated by inversion thinking of a fundamental result of conditional covariance matrix typically used for variance reduction. We observe that our method, backed by an accurately learned informative latent space and an expanding-exploration model design, yields significant improvements over strong previous methods on both synthetic and real world datasets such as the design-bench suite.

Dual-Space Optimization: Improved Molecule Sequence Design by Latent Prompt Transformer

Designing molecules with desirable properties, such as drug-likeliness and high binding affinities towards protein targets, is a challenging problem. In this paper, we propose the Dual-Space Optimization (DSO) method that integrates latent space sampling and data space selection to solve this problem. DSO iteratively updates a latent space generative model and a synthetic dataset in an optimization process that gradually shifts the generative model and the synthetic data towards regions of desired property values. Our generative model takes the form of a Latent Prompt Transformer (LPT) where the latent vector serves as the prompt of a causal transformer. Our extensive experiments demonstrate effectiveness of the proposed method, which sets new performance benchmarks across single-objective, multi-objective and constrained molecule design tasks.

Latent Plan Transformer: Planning as Latent Variable Inference

In tasks aiming for long-term returns, planning becomes necessary. We study generative modeling for planning with datasets repurposed from offline reinforcement learning. Specifically, we identify temporal consistency in the absence of step-wise rewards as one key technical challenge. We introduce the Latent Plan Transformer (LPT), a novel model that leverages a latent space to connect a Transformer-based trajectory generator and the final return. LPT can be learned with maximum likelihood estimation on trajectory-return pairs. In learning, posterior sampling of the latent variable naturally gathers sub-trajectories to form a consistent abstraction despite the finite context. During test time, the latent variable is inferred from an expected return before policy execution, realizing the idea of planning as inference. It then guides the autoregressive policy throughout the episode, functioning as a plan. Our experiments demonstrate that LPT can discover improved decisions from suboptimal trajectories. It achieves competitive performance across several benchmarks, including Gym-Mujoco, Maze2D, and Connect Four, exhibiting capabilities of nuanced credit assignments, trajectory stitching, and adaptation to environmental contingencies. These results validate that latent variable inference can be a strong alternative to step-wise reward prompting.

Molecule Design by Latent Prompt Transformer

This paper proposes a latent prompt Transformer model for solving challenging optimization problems such as molecule design, where the goal is to find molecules with optimal values of a target chemical or biological property that can be computed by an existing software. Our proposed model consists of three components. (1) A latent vector whose prior distribution is modeled by a Unet transformation of a Gaussian white noise vector. (2) A molecule generation model that generates the string-based representation of molecule conditional on the latent vector in (1). We adopt the causal Transformer model that takes the latent vector in (1) as prompt. (3) A property prediction model that predicts the value of the target property of a molecule based on a non-linear regression on the latent vector in (1). We call the proposed model the latent prompt Transformer model. After initial training of the model on existing molecules and their property values, we then gradually shift the model distribution towards the region that supports desired values of the target property for the purpose of molecule design. Our experiments show that our proposed model achieves state of the art performances on several benchmark molecule design tasks.

Molecule Design by Latent Space Energy-Based Modeling and Gradual Distribution Shifting

Generation of molecules with desired chemical and biological properties such as high drug-likeness, high binding affinity to target proteins, is critical for drug discovery. In this paper, we propose a probabilistic generative model to capture the joint distribution of molecules and their properties. Our model assumes an energy-based model (EBM) in the latent space. Conditional on the latent vector, the molecule and its properties are modeled by a molecule generation model and a property regression model respectively. To search for molecules with desired properties, we propose a sampling with gradual distribution shifting (SGDS) algorithm, so that after learning the model initially on the training data of existing molecules and their properties, the proposed algorithm gradually shifts the model distribution towards the region supported by molecules with desired values of properties. Our experiments show that our method achieves very strong performances on various molecule design tasks.

Diverse and Faithful Knowledge-Grounded Dialogue Generation via Sequential Posterior Inference

The capability to generate responses with diversity and faithfulness using factual knowledge is paramount for creating a human-like, trustworthy dialogue system. Common strategies either adopt a two-step paradigm, which optimizes knowledge selection and response generation separately, and may overlook the inherent correlation between these two tasks, or leverage conditional variational method to jointly optimize knowledge selection and response generation by employing an inference network. In this paper, we present an end-to-end learning framework, termed Sequential Posterior Inference (SPI), capable of selecting knowledge and generating dialogues by approximately sampling from the posterior distribution. Unlike other methods, SPI does not require the inference network or assume a simple geometry of the posterior distribution. This straightforward and intuitive inference procedure of SPI directly queries the response generation model, allowing for accurate knowledge selection and generation of faithful responses. In addition to modeling contributions, our experimental results on two common dialogue datasets (Wizard of Wikipedia and Holl-E) demonstrate that SPI outperforms previous strong baselines according to both automatic and human evaluation metrics.

YouRefIt: Embodied Reference Understanding with Language and Gesture

We study the understanding of embodied reference: One agent uses both language and gesture to refer to an object to another agent in a shared physical environment. Of note, this new visual task requires understanding multimodal cues with perspective-taking to identify which object is being referred to. To tackle this problem, we introduce YouRefIt, a new crowd-sourced dataset of embodied reference collected in various physical scenes; the dataset contains 4,195 unique reference clips in 432 indoor scenes. To the best of our knowledge, this is the first embodied reference dataset that allows us to study referring expressions in daily physical scenes to understand referential behavior, human communication, and human-robot interaction. We further devise two benchmarks for image-based and video-based embodied reference understanding. Comprehensive baselines and extensive experiments provide the very first result of machine perception on how the referring expressions and gestures affect the embodied reference understanding. Our results provide essential evidence that gestural cues are as critical as language cues in understanding the embodied reference.