MING: A Functional Approach to Learning Molecular Generative Models

Traditional molecule generation methods often rely on sequence or graph-based representations, which can limit their expressive power or require complex permutation-equivariant architectures. This paper introduces a novel paradigm for learning molecule generative models based on functional representations. Specifically, we propose Molecular Implicit Neural Generation (MING), a diffusion-based model that learns molecular distributions in function space. Unlike standard diffusion processes in data space, MING employs a novel functional denoising probabilistic process, which jointly denoises the information in both the function's input and output spaces by leveraging an expectation-maximization procedure for latent implicit neural representations of data. This approach allows for a simple yet effective model design that accurately captures underlying function distributions. Experimental results on molecule-related datasets demonstrate MING's superior performance and ability to generate plausible molecular samples, surpassing state-of-the-art data-space methods while offering a more streamlined architecture and significantly faster generation times.

Kolmogorov-Smirnov GAN

We propose a novel deep generative model, the Kolmogorov-Smirnov Generative Adversarial Network (KSGAN). Unlike existing approaches, KSGAN formulates the learning process as a minimization of the Kolmogorov-Smirnov (KS) distance, generalized to handle multivariate distributions. This distance is calculated using the quantile function, which acts as the critic in the adversarial training process. We formally demonstrate that minimizing the KS distance leads to the trained approximate distribution aligning with the target distribution. We propose an efficient implementation and evaluate its effectiveness through experiments. The results show that KSGAN performs on par with existing adversarial methods, exhibiting stability during training, resistance to mode dropping and collapse, and tolerance to variations in hyperparameter settings. Additionally, we review the literature on the Generalized KS test and discuss the connections between KSGAN and existing adversarial generative models.

Discrete Latent Graph Generative Modeling with Diffusion Bridges

Learning graph generative models over latent spaces has received less attention compared to models that operate on the original data space and has so far demonstrated lacklustre performance. We present GLAD a latent space graph generative model. Unlike most previous latent space graph generative models, GLAD operates on a discrete latent space that preserves to a significant extent the discrete nature of the graph structures making no unnatural assumptions such as latent space continuity. We learn the prior of our discrete latent space by adapting diffusion bridges to its structure. By operating over an appropriately constructed latent space we avoid relying on decompositions that are often used in models that operate in the original data space. We present experiments on a series of graph benchmark datasets which clearly show the superiority of the discrete latent space and obtain state of the art graph generative performance, making GLAD the first latent space graph generative model with competitive performance. Our source code is published at: \url{https://github.com/v18nguye/GLAD}.

Calibrating Neural Simulation-Based Inference with Differentiable Coverage Probability

Bayesian inference allows expressing the uncertainty of posterior belief under a probabilistic model given prior information and the likelihood of the evidence. Predominantly, the likelihood function is only implicitly established by a simulator posing the need for simulation-based inference (SBI). However, the existing algorithms can yield overconfident posteriors (Hermans *et al.*, 2022) defeating the whole purpose of credibility if the uncertainty quantification is inaccurate. We propose to include a calibration term directly into the training objective of the neural model in selected amortized SBI techniques. By introducing a relaxation of the classical formulation of calibration error we enable end-to-end backpropagation. The proposed method is not tied to any particular neural model and brings moderate computational overhead compared to the profits it introduces. It is directly applicable to existing computational pipelines allowing reliable black-box posterior inference. We empirically show on six benchmark problems that the proposed method achieves competitive or better results in terms of coverage and expected posterior density than the previously existing approaches.

Sample-Efficient On-Policy Imitation Learning from Observations

Imitation learning from demonstrations (ILD) aims to alleviate numerous shortcomings of reinforcement learning through the use of demonstrations. However, in most real-world applications, expert action guidance is absent, making the use of ILD impossible. Instead, we consider imitation learning from observations (ILO), where no expert actions are provided, making it a significantly more challenging problem to address. Existing methods often employ on-policy learning, which is known to be sample-costly. This paper presents SEILO, a novel sample-efficient on-policy algorithm for ILO, that combines standard adversarial imitation learning with inverse dynamics modeling. This approach enables the agent to receive feedback from both the adversarial procedure and a behavior cloning loss. We empirically demonstrate that our proposed algorithm requires fewer interactions with the environment to achieve expert performance compared to other state-of-the-art on-policy ILO and ILD methods.

Vector-Quantized Graph Auto-Encoder

In this work, we addresses the problem of modeling distributions of graphs. We introduce the Vector-Quantized Graph Auto-Encoder (VQ-GAE), a permutation-equivariant discrete auto-encoder and designed to model the distribution of graphs. By exploiting the permutation-equivariance of graph neural networks (GNNs), our autoencoder circumvents the problem of the ordering of the graph representation. We leverage the capability of GNNs to capture local structures of graphs while employing vector-quantization to prevent the mapping of discrete objects to a continuous latent space. Furthermore, the use of autoregressive models enables us to capture the global structure of graphs via the latent representation. We evaluate our model on standard datasets used for graph generation and observe that it achieves excellent performance on some of the most salient evaluation metrics compared to the state-of-the-art.

GrannGAN: Graph annotation generative adversarial networks

We consider the problem of modelling high-dimensional distributions and generating new examples of data with complex relational feature structure coherent with a graph skeleton. The model we propose tackles the problem of generating the data features constrained by the specific graph structure of each data point by splitting the task into two phases. In the first it models the distribution of features associated with the nodes of the given graph, in the second it complements the edge features conditionally on the node features. We follow the strategy of implicit distribution modelling via generative adversarial network (GAN) combined with permutation equivariant message passing architecture operating over the sets of nodes and edges. This enables generating the feature vectors of all the graph objects in one go (in 2 phases) as opposed to a much slower one-by-one generations of sequential models, prevents the need for expensive graph matching procedures usually needed for likelihood-based generative models, and uses efficiently the network capacity by being insensitive to the particular node ordering in the graph representation. To the best of our knowledge, this is the first method that models the feature distribution along the graph skeleton allowing for generations of annotated graphs with user specified structures. Our experiments demonstrate the ability of our model to learn complex structured distributions through quantitative evaluation over three annotated graph datasets.

Deep Grey-Box Modeling With Adaptive Data-Driven Models Toward Trustworthy Estimation of Theory-Driven Models

The combination of deep neural nets and theory-driven models, which we call deep grey-box modeling, can be inherently interpretable to some extent thanks to the theory backbone. Deep grey-box models are usually learned with a regularized risk minimization to prevent a theory-driven part from being overwritten and ignored by a deep neural net. However, an estimation of the theory-driven part obtained by uncritically optimizing a regularizer can hardly be trustworthy when we are not sure what regularizer is suitable for the given data, which may harm the interpretability. Toward a trustworthy estimation of the theory-driven part, we should analyze regularizers' behavior to compare different candidates and to justify a specific choice. In this paper, we present a framework that enables us to analyze a regularizer's behavior empirically with a slight change in the neural net's architecture and the training objective.

Permutation Equivariant Generative Adversarial Networks for Graphs

One of the most discussed issues in graph generative modeling is the ordering of the representation. One solution consists of using equivariant generative functions, which ensure the ordering invariance. After having discussed some properties of such functions, we propose 3G-GAN, a 3-stages model relying on GANs and equivariant functions. The model is still under development. However, we present some encouraging exploratory experiments and discuss the issues still to be addressed.

Where is the Grass Greener? Revisiting Generalized Policy Iteration for Offline Reinforcement Learning

The performance of state-of-the-art baselines in the offline RL regime varies widely over the spectrum of dataset qualities, ranging from "far-from-optimal" random data to "close-to-optimal" expert demonstrations. We re-implement these under a fair, unified, and highly factorized framework, and show that when a given baseline outperforms its competing counterparts on one end of the spectrum, it never does on the other end. This consistent trend prevents us from naming a victor that outperforms the rest across the board. We attribute the asymmetry in performance between the two ends of the quality spectrum to the amount of inductive bias injected into the agent to entice it to posit that the behavior underlying the offline dataset is optimal for the task. The more bias is injected, the higher the agent performs, provided the dataset is close-to-optimal. Otherwise, its effect is brutally detrimental. Adopting an advantage-weighted regression template as base, we conduct an investigation which corroborates that injections of such optimality inductive bias, when not done parsimoniously, makes the agent subpar in the datasets it was dominant as soon as the offline policy is sub-optimal. In an effort to design methods that perform well across the whole spectrum, we revisit the generalized policy iteration scheme for the offline regime, and study the impact of nine distinct newly-introduced proposal distributions over actions, involved in proposed generalization of the policy evaluation and policy improvement update rules. We show that certain orchestrations strike the right balance and can improve the performance on one end of the spectrum without harming it on the other end.