Any-Property-Conditional Molecule Generation with Self-Criticism using Spanning Trees

Generating novel molecules is challenging, with most representations leading to generative models producing many invalid molecules. Spanning Tree-based Graph Generation (STGG) is a promising approach to ensure the generation of valid molecules, outperforming state-of-the-art SMILES and graph diffusion models for unconditional generation. In the real world, we want to be able to generate molecules conditional on one or multiple desired properties rather than unconditionally. Thus, in this work, we extend STGG to multi-property-conditional generation. Our approach, STGG+, incorporates a modern Transformer architecture, random masking of properties during training (enabling conditioning on any subset of properties and classifier-free guidance), an auxiliary property-prediction loss (allowing the model to self-criticize molecules and select the best ones), and other improvements. We show that STGG+ achieves state-of-the-art performance on in-distribution and out-of-distribution conditional generation, and reward maximization.

Ctrl-V: Higher Fidelity Video Generation with Bounding-Box Controlled Object Motion

With recent advances in video prediction, controllable video generation has been attracting more attention. Generating high fidelity videos according to simple and flexible conditioning is of particular interest. To this end, we propose a controllable video generation model using pixel level renderings of 2D or 3D bounding boxes as conditioning. In addition, we also create a bounding box predictor that, given the initial and ending frames' bounding boxes, can predict up to 15 bounding boxes per frame for all the frames in a 25-frame clip. We perform experiments across 3 well-known AV video datasets: KITTI, Virtual-KITTI 2 and BDD100k.

LoGAH: Predicting 774-Million-Parameter Transformers using Graph HyperNetworks with 1/100 Parameters

A good initialization of deep learning models is essential since it can help them converge better and faster. However, pretraining large models is unaffordable for many researchers, which makes a desired prediction for initial parameters more necessary nowadays. Graph HyperNetworks (GHNs), one approach to predicting model parameters, have recently shown strong performance in initializing large vision models. Unfortunately, predicting parameters of very wide networks relies on copying small chunks of parameters multiple times and requires an extremely large number of parameters to support full prediction, which greatly hinders its adoption in practice. To address this limitation, we propose LoGAH (Low-rank GrAph Hypernetworks), a GHN with a low-rank parameter decoder that expands to significantly wider networks without requiring as excessive increase of parameters as in previous attempts. LoGAH allows us to predict the parameters of 774-million large neural networks in a memory-efficient manner. We show that vision and language models (i.e., ViT and GPT-2) initialized with LoGAH achieve better performance than those initialized randomly or using existing hypernetworks. Furthermore, we show promising transfer learning results w.r.t. training LoGAH on small datasets and using the predicted parameters to initialize for larger tasks. We provide the codes in https://github.com/Blackzxy/LoGAH .

Generating and Imputing Tabular Data via Diffusion and Flow-based Gradient-Boosted Trees

Tabular data is hard to acquire and is subject to missing values. This paper proposes a novel approach to generate and impute mixed-type (continuous and categorical) tabular data using score-based diffusion and conditional flow matching. Contrary to previous work that relies on neural networks as function approximators, we instead utilize XGBoost, a popular Gradient-Boosted Tree (GBT) method. In addition to being elegant, we empirically show on various datasets that our method i) generates highly realistic synthetic data when the training dataset is either clean or tainted by missing data and ii) generates diverse plausible data imputations. Our method often outperforms deep-learning generation methods and can trained in parallel using CPUs without the need for a GPU. To make it easily accessible, we release our code through a Python library on PyPI and an R package on CRAN.

Diffusion models with location-scale noise

Diffusion Models (DMs) are powerful generative models that add Gaussian noise to the data and learn to remove it. We wanted to determine which noise distribution (Gaussian or non-Gaussian) led to better generated data in DMs. Since DMs do not work by design with non-Gaussian noise, we built a framework that allows reversing a diffusion process with non-Gaussian location-scale noise. We use that framework to show that the Gaussian distribution performs the best over a wide range of other distributions (Laplace, Uniform, t, Generalized-Gaussian).

PopulAtion Parameter Averaging (PAPA)

Ensemble methods combine the predictions of multiple models to improve performance, but they require significantly higher computation costs at inference time. To avoid these costs, multiple neural networks can be combined into one by averaging their weights (model soups). However, this usually performs significantly worse than ensembling. Weight averaging is only beneficial when weights are similar enough (in weight or feature space) to average well but different enough to benefit from combining them. Based on this idea, we propose PopulAtion Parameter Averaging (PAPA): a method that combines the generality of ensembling with the efficiency of weight averaging. PAPA leverages a population of diverse models (trained on different data orders, augmentations, and regularizations) while occasionally (not too often, not too rarely) replacing the weights of the networks with the population average of the weights. PAPA reduces the performance gap between averaging and ensembling, increasing the average accuracy of a population of models by up to 1.1% on CIFAR-10, 2.4% on CIFAR-100, and 1.9% on ImageNet when compared to training independent (non-averaged) models.

CNT : A new Algorithm for Leveraging Top-Down Feedback

We propose a novel regularizer for supervised learning called Conditioning on Noisy Targets (CNT). This approach consists in conditioning the model on a noisy version of the target(s) (e.g., actions in imitation learning or labels in classification) at a random noise level (from small to large noise). At inference time, since we do not know the target, we run the network with only noise in place of the noisy target. CNT provides hints through the noisy label (with less noise, we can more easily infer the true target). This give two main benefits: 1) the top-down feedback allows the model to focus on simpler and more digestible sub-problems and 2) rather than learning to solve the task from scratch, the model will first learn to master easy examples (with less noise), while slowly progressing toward harder examples (with more noise).

MCVD: Masked Conditional Video Diffusion for Prediction, Generation, and Interpolation

Video prediction is a challenging task. The quality of video frames from current state-of-the-art (SOTA) generative models tends to be poor and generalization beyond the training data is difficult. Furthermore, existing prediction frameworks are typically not capable of simultaneously handling other video-related tasks such as unconditional generation or interpolation. In this work, we devise a general-purpose framework called Masked Conditional Video Diffusion (MCVD) for all of these video synthesis tasks using a probabilistic conditional score-based denoising diffusion model, conditioned on past and/or future frames. We train the model in a manner where we randomly and independently mask all the past frames or all the future frames. This novel but straightforward setup allows us to train a single model that is capable of executing a broad range of video tasks, specifically: future/past prediction -- when only future/past frames are masked; unconditional generation -- when both past and future frames are masked; and interpolation -- when neither past nor future frames are masked. Our experiments show that this approach can generate high-quality frames for diverse types of videos. Our MCVD models are built from simple non-recurrent 2D-convolutional architectures, conditioning on blocks of frames and generating blocks of frames. We generate videos of arbitrary lengths autoregressively in a block-wise manner. Our approach yields SOTA results across standard video prediction and interpolation benchmarks, with computation times for training models measured in 1-12 days using $\le$ 4 GPUs. Project page: https://mask-cond-video-diffusion.github.io ; Code : https://github.com/voletiv/mcvd-pytorch

Gotta Go Fast When Generating Data with Score-Based Models

Score-based (denoising diffusion) generative models have recently gained a lot of success in generating realistic and diverse data. These approaches define a forward diffusion process for transforming data to noise and generate data by reversing it (thereby going from noise to data). Unfortunately, current score-based models generate data very slowly due to the sheer number of score network evaluations required by numerical SDE solvers. In this work, we aim to accelerate this process by devising a more efficient SDE solver. Existing approaches rely on the Euler-Maruyama (EM) solver, which uses a fixed step size. We found that naively replacing it with other SDE solvers fares poorly - they either result in low-quality samples or become slower than EM. To get around this issue, we carefully devise an SDE solver with adaptive step sizes tailored to score-based generative models piece by piece. Our solver requires only two score function evaluations, rarely rejects samples, and leads to high-quality samples. Our approach generates data 2 to 10 times faster than EM while achieving better or equal sample quality. For high-resolution images, our method leads to significantly higher quality samples than all other methods tested. Our SDE solver has the benefit of requiring no step size tuning.

Adversarial score matching and improved sampling for image generation

Denoising Score Matching with Annealed Langevin Sampling (DSM-ALS) has recently found success in generative modeling. The approach works by first training a neural network to estimate the score of a distribution, and then using Langevin dynamics to sample from the data distribution assumed by the score network. Despite the convincing visual quality of samples, this method appears to perform worse than Generative Adversarial Networks (GANs) under the Fr\'echet Inception Distance, a standard metric for generative models. We show that this apparent gap vanishes when denoising the final Langevin samples using the score network. In addition, we propose two improvements to DSM-ALS: 1) Consistent Annealed Sampling as a more stable alternative to Annealed Langevin Sampling, and 2) a hybrid training formulation, composed of both Denoising Score Matching and adversarial objectives. By combining these two techniques and exploring different network architectures, we elevate score matching methods and obtain results competitive with state-of-the-art image generation on CIFAR-10.