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SubscribeExploring Chemical Space with Score-based Out-of-distribution Generation
A well-known limitation of existing molecular generative models is that the generated molecules highly resemble those in the training set. To generate truly novel molecules that may have even better properties for de novo drug discovery, more powerful exploration in the chemical space is necessary. To this end, we propose Molecular Out-Of-distribution Diffusion(MOOD), a score-based diffusion scheme that incorporates out-of-distribution (OOD) control in the generative stochastic differential equation (SDE) with simple control of a hyperparameter, thus requires no additional costs. Since some novel molecules may not meet the basic requirements of real-world drugs, MOOD performs conditional generation by utilizing the gradients from a property predictor that guides the reverse-time diffusion process to high-scoring regions according to target properties such as protein-ligand interactions, drug-likeness, and synthesizability. This allows MOOD to search for novel and meaningful molecules rather than generating unseen yet trivial ones. We experimentally validate that MOOD is able to explore the chemical space beyond the training distribution, generating molecules that outscore ones found with existing methods, and even the top 0.01% of the original training pool. Our code is available at https://github.com/SeulLee05/MOOD.
CoCoNUT: Structural Code Understanding does not fall out of a tree
Large Language Models (LLMs) have shown impressive performance across a wide array of tasks involving both structured and unstructured textual data. Recent results on various benchmarks for code generation, repair, or completion suggest that certain models have programming abilities comparable to or even surpass humans. In this work, we demonstrate that high performance on such benchmarks does not correlate to humans' innate ability to understand structural control flow in code. To this end, we extract solutions from the HumanEval benchmark, which the relevant models perform strongly on, and trace their execution path using function calls sampled from the respective test set. Using this dataset, we investigate the ability of seven state-of-the-art LLMs to match the execution trace and find that, despite their ability to generate semantically identical code, they possess limited ability to trace execution paths, especially for longer traces and specific control structures. We find that even the top-performing model, Gemini, can fully and correctly generate only 47% of HumanEval task traces. Additionally, we introduce a subset for three key structures not contained in HumanEval: Recursion, Parallel Processing, and Object-Oriented Programming, including concepts like Inheritance and Polymorphism. Besides OOP, we show that none of the investigated models achieve an accuracy over 5% on the relevant traces. Aggregating these specialized parts with HumanEval tasks, we present Benchmark CoCoNUT: Code Control Flow for Navigation Understanding and Testing, which measures a model's ability to trace execution of code upon relevant calls, including advanced structural components. We conclude that current LLMs need significant improvement to enhance code reasoning abilities. We hope our dataset helps researchers bridge this gap.
RealCam-I2V: Real-World Image-to-Video Generation with Interactive Complex Camera Control
Recent advancements in camera-trajectory-guided image-to-video generation offer higher precision and better support for complex camera control compared to text-based approaches. However, they also introduce significant usability challenges, as users often struggle to provide precise camera parameters when working with arbitrary real-world images without knowledge of their depth nor scene scale. To address these real-world application issues, we propose RealCam-I2V, a novel diffusion-based video generation framework that integrates monocular metric depth estimation to establish 3D scene reconstruction in a preprocessing step. During training, the reconstructed 3D scene enables scaling camera parameters from relative to absolute values, ensuring compatibility and scale consistency across diverse real-world images. In inference, RealCam-I2V offers an intuitive interface where users can precisely draw camera trajectories by dragging within the 3D scene. To further enhance precise camera control and scene consistency, we propose scene-constrained noise shaping, which shapes high-level noise and also allows the framework to maintain dynamic, coherent video generation in lower noise stages. RealCam-I2V achieves significant improvements in controllability and video quality on the RealEstate10K and out-of-domain images. We further enables applications like camera-controlled looping video generation and generative frame interpolation. We will release our absolute-scale annotation, codes, and all checkpoints. Please see dynamic results in https://zgctroy.github.io/RealCam-I2V.
GEN3C: 3D-Informed World-Consistent Video Generation with Precise Camera Control
We present GEN3C, a generative video model with precise Camera Control and temporal 3D Consistency. Prior video models already generate realistic videos, but they tend to leverage little 3D information, leading to inconsistencies, such as objects popping in and out of existence. Camera control, if implemented at all, is imprecise, because camera parameters are mere inputs to the neural network which must then infer how the video depends on the camera. In contrast, GEN3C is guided by a 3D cache: point clouds obtained by predicting the pixel-wise depth of seed images or previously generated frames. When generating the next frames, GEN3C is conditioned on the 2D renderings of the 3D cache with the new camera trajectory provided by the user. Crucially, this means that GEN3C neither has to remember what it previously generated nor does it have to infer the image structure from the camera pose. The model, instead, can focus all its generative power on previously unobserved regions, as well as advancing the scene state to the next frame. Our results demonstrate more precise camera control than prior work, as well as state-of-the-art results in sparse-view novel view synthesis, even in challenging settings such as driving scenes and monocular dynamic video. Results are best viewed in videos. Check out our webpage! https://research.nvidia.com/labs/toronto-ai/GEN3C/
Diagnostic Benchmark and Iterative Inpainting for Layout-Guided Image Generation
Spatial control is a core capability in controllable image generation. Advancements in layout-guided image generation have shown promising results on in-distribution (ID) datasets with similar spatial configurations. However, it is unclear how these models perform when facing out-of-distribution (OOD) samples with arbitrary, unseen layouts. In this paper, we propose LayoutBench, a diagnostic benchmark for layout-guided image generation that examines four categories of spatial control skills: number, position, size, and shape. We benchmark two recent representative layout-guided image generation methods and observe that the good ID layout control may not generalize well to arbitrary layouts in the wild (e.g., objects at the boundary). Next, we propose IterInpaint, a new baseline that generates foreground and background regions in a step-by-step manner via inpainting, demonstrating stronger generalizability than existing models on OOD layouts in LayoutBench. We perform quantitative and qualitative evaluation and fine-grained analysis on the four LayoutBench skills to pinpoint the weaknesses of existing models. Lastly, we show comprehensive ablation studies on IterInpaint, including training task ratio, crop&paste vs. repaint, and generation order. Project website: https://layoutbench.github.io
SAGA: Learning Signal-Aligned Distributions for Improved Text-to-Image Generation
State-of-the-art text-to-image models produce visually impressive results but often struggle with precise alignment to text prompts, leading to missing critical elements or unintended blending of distinct concepts. We propose a novel approach that learns a high-success-rate distribution conditioned on a target prompt, ensuring that generated images faithfully reflect the corresponding prompts. Our method explicitly models the signal component during the denoising process, offering fine-grained control that mitigates over-optimization and out-of-distribution artifacts. Moreover, our framework is training-free and seamlessly integrates with both existing diffusion and flow matching architectures. It also supports additional conditioning modalities -- such as bounding boxes -- for enhanced spatial alignment. Extensive experiments demonstrate that our approach outperforms current state-of-the-art methods. The code is available at https://github.com/grimalPaul/gsn-factory.
Controllable Text Generation with Residual Memory Transformer
Large-scale Causal Language Models (CLMs), e.g., GPT3 and ChatGPT, have brought great success in text generation. However, it is still an open challenge to control the generation process of CLM while balancing flexibility, control granularity, and generation efficiency. In this paper, we provide a new alternative for controllable text generation (CTG), by designing a non-intrusive, lightweight control plugin to accompany the generation of CLM at arbitrary time steps. The proposed control plugin, namely Residual Memory Transformer (RMT), has an encoder-decoder setup, which can accept any types of control conditions and cooperate with CLM through a residual learning paradigm, to achieve a more flexible, general, and efficient CTG. Extensive experiments are carried out on various control tasks, in the form of both automatic and human evaluations. The results show the superiority of RMT over a range of state-of-the-art approaches, proving the effectiveness and versatility of our approach.
LazyDrag: Enabling Stable Drag-Based Editing on Multi-Modal Diffusion Transformers via Explicit Correspondence
The reliance on implicit point matching via attention has become a core bottleneck in drag-based editing, resulting in a fundamental compromise on weakened inversion strength and costly test-time optimization (TTO). This compromise severely limits the generative capabilities of diffusion models, suppressing high-fidelity inpainting and text-guided creation. In this paper, we introduce LazyDrag, the first drag-based image editing method for Multi-Modal Diffusion Transformers, which directly eliminates the reliance on implicit point matching. In concrete terms, our method generates an explicit correspondence map from user drag inputs as a reliable reference to boost the attention control. This reliable reference opens the potential for a stable full-strength inversion process, which is the first in the drag-based editing task. It obviates the necessity for TTO and unlocks the generative capability of models. Therefore, LazyDrag naturally unifies precise geometric control with text guidance, enabling complex edits that were previously out of reach: opening the mouth of a dog and inpainting its interior, generating new objects like a ``tennis ball'', or for ambiguous drags, making context-aware changes like moving a hand into a pocket. Additionally, LazyDrag supports multi-round workflows with simultaneous move and scale operations. Evaluated on the DragBench, our method outperforms baselines in drag accuracy and perceptual quality, as validated by VIEScore and human evaluation. LazyDrag not only establishes new state-of-the-art performance, but also paves a new way to editing paradigms.
GenCA: A Text-conditioned Generative Model for Realistic and Drivable Codec Avatars
Photo-realistic and controllable 3D avatars are crucial for various applications such as virtual and mixed reality (VR/MR), telepresence, gaming, and film production. Traditional methods for avatar creation often involve time-consuming scanning and reconstruction processes for each avatar, which limits their scalability. Furthermore, these methods do not offer the flexibility to sample new identities or modify existing ones. On the other hand, by learning a strong prior from data, generative models provide a promising alternative to traditional reconstruction methods, easing the time constraints for both data capture and processing. Additionally, generative methods enable downstream applications beyond reconstruction, such as editing and stylization. Nonetheless, the research on generative 3D avatars is still in its infancy, and therefore current methods still have limitations such as creating static avatars, lacking photo-realism, having incomplete facial details, or having limited drivability. To address this, we propose a text-conditioned generative model that can generate photo-realistic facial avatars of diverse identities, with more complete details like hair, eyes and mouth interior, and which can be driven through a powerful non-parametric latent expression space. Specifically, we integrate the generative and editing capabilities of latent diffusion models with a strong prior model for avatar expression driving. Our model can generate and control high-fidelity avatars, even those out-of-distribution. We also highlight its potential for downstream applications, including avatar editing and single-shot avatar reconstruction.
Diffusion Curriculum: Synthetic-to-Real Generative Curriculum Learning via Image-Guided Diffusion
Low-quality or scarce data has posed significant challenges for training deep neural networks in practice. While classical data augmentation cannot contribute very different new data, diffusion models opens up a new door to build self-evolving AI by generating high-quality and diverse synthetic data through text-guided prompts. However, text-only guidance cannot control synthetic images' proximity to the original images, resulting in out-of-distribution data detrimental to the model performance. To overcome the limitation, we study image guidance to achieve a spectrum of interpolations between synthetic and real images. With stronger image guidance, the generated images are similar to the training data but hard to learn. While with weaker image guidance, the synthetic images will be easier for model but contribute to a larger distribution gap with the original data. The generated full spectrum of data enables us to build a novel "Diffusion Curriculum (DisCL)". DisCL adjusts the image guidance level of image synthesis for each training stage: It identifies and focuses on hard samples for the model and assesses the most effective guidance level of synthetic images to improve hard data learning. We apply DisCL to two challenging tasks: long-tail (LT) classification and learning from low-quality data. It focuses on lower-guidance images of high-quality to learn prototypical features as a warm-up of learning higher-guidance images that might be weak on diversity or quality. Extensive experiments showcase a gain of 2.7% and 2.1% in OOD and ID macro-accuracy when applying DisCL to iWildCam dataset. On ImageNet-LT, DisCL improves the base model's tail-class accuracy from 4.4% to 23.64% and leads to a 4.02% improvement in all-class accuracy.
Generative Models: What Do They Know? Do They Know Things? Let's Find Out!
Generative models excel at mimicking real scenes, suggesting they might inherently encode important intrinsic scene properties. In this paper, we aim to explore the following key questions: (1) What intrinsic knowledge do generative models like GANs, Autoregressive models, and Diffusion models encode? (2) Can we establish a general framework to recover intrinsic representations from these models, regardless of their architecture or model type? (3) How minimal can the required learnable parameters and labeled data be to successfully recover this knowledge? (4) Is there a direct link between the quality of a generative model and the accuracy of the recovered scene intrinsics? Our findings indicate that a small Low-Rank Adaptators (LoRA) can recover intrinsic images-depth, normals, albedo and shading-across different generators (Autoregressive, GANs and Diffusion) while using the same decoder head that generates the image. As LoRA is lightweight, we introduce very few learnable parameters (as few as 0.04% of Stable Diffusion model weights for a rank of 2), and we find that as few as 250 labeled images are enough to generate intrinsic images with these LoRA modules. Finally, we also show a positive correlation between the generative model's quality and the accuracy of the recovered intrinsics through control experiments.
Reinforcement learning-based motion imitation for physiologically plausible musculoskeletal motor control
How do humans move? The quest to understand human motion has broad applications in numerous fields, ranging from computer animation and motion synthesis to neuroscience, human prosthetics and rehabilitation. Although advances in reinforcement learning (RL) have produced impressive results in capturing human motion using simplified humanoids, controlling physiologically accurate models of the body remains an open challenge. In this work, we present a model-free motion imitation framework (KINESIS) to advance the understanding of muscle-based motor control. Using a musculoskeletal model of the lower body with 80 muscle actuators and 20 DoF, we demonstrate that KINESIS achieves strong imitation performance on 1.9 hours of motion capture data, is controllable by natural language through pre-trained text-to-motion generative models, and can be fine-tuned to carry out high-level tasks such as target goal reaching. Importantly, KINESIS generates muscle activity patterns that correlate well with human EMG activity. The physiological plausibility makes KINESIS a promising model for tackling challenging problems in human motor control theory, which we highlight by investigating Bernstein's redundancy problem in the context of locomotion. Code, videos and benchmarks will be available at https://github.com/amathislab/Kinesis.
