Scalable Autoregressive 3D Molecule Generation

Generative models of 3D molecular structure play a rapidly growing role in the design and simulation of molecules. Diffusion models currently dominate the space of 3D molecule generation, while autoregressive models have trailed behind. In this work, we present Quetzal, a simple but scalable autoregressive model that builds molecules atom-by-atom in 3D. Treating each molecule as an ordered sequence of atoms, Quetzal combines a causal transformer that predicts the next atom's discrete type with a smaller Diffusion MLP that models the continuous next-position distribution. Compared to existing autoregressive baselines, Quetzal achieves substantial improvements in generation quality and is competitive with the performance of state-of-the-art diffusion models. In addition, by reducing the number of expensive forward passes through a dense transformer, Quetzal enables significantly faster generation speed, as well as exact divergence-based likelihood computation. Finally, without any architectural changes, Quetzal natively handles variable-size tasks like hydrogen decoration and scaffold completion. We hope that our work motivates a perspective on scalability and generality for generative modelling of 3D molecules.

Towards Efficient Multi-Scale Deformable Attention on NPU

Multi-scale deformable attention (MSDA) is a flexible and powerful feature extraction mechanism for visual tasks, but its random-access grid sampling strategy poses significant optimization challenges, especially on domain-specific accelerators such as NPUs. In this work, we present a co-design approach that systematically rethinks memory access and computation strategies for MSDA on the Ascend NPU architecture. With this co-design approach, our implementation supports both efficient forward and backward computation, is fully adapted for training workloads, and incorporates a suite of hardware-aware optimizations. Extensive experiments show that our solution achieves up to $5.9\times$ (forward), $8.9\times$ (backward), and $7.3\times$ (end-to-end training) speedup over the grid sample-based baseline, and $1.9\times$, $2.4\times$, and $2.0\times$ acceleration over the latest vendor library, respectively.

Video-GPT via Next Clip Diffusion

GPT has shown its remarkable success in natural language processing. However, the language sequence is not sufficient to describe spatial-temporal details in the visual world. Alternatively, the video sequence is good at capturing such details. Motivated by this fact, we propose a concise Video-GPT in this paper by treating video as new language for visual world modeling. By analogy to next token prediction in GPT, we introduce a novel next clip diffusion paradigm for pretraining Video-GPT. Different from the previous works, this distinct paradigm allows Video-GPT to tackle both short-term generation and long-term prediction, by autoregressively denoising the noisy clip according to the clean clips in the history. Extensive experiments show our Video-GPT achieves the state-of-the-art performance on video prediction, which is the key factor towards world modeling (Physics-IQ Benchmark: Video-GPT 34.97 vs. Kling 23.64 vs. Wan 20.89). Moreover, it can be well adapted on 6 mainstream video tasks in both video generation and understanding, showing its great generalization capacity in downstream. The project page is at https://Video-GPT.github.io.

Get In Video: Add Anything You Want to the Video

Video editing increasingly demands the ability to incorporate specific real-world instances into existing footage, yet current approaches fundamentally fail to capture the unique visual characteristics of particular subjects and ensure natural instance/scene interactions. We formalize this overlooked yet critical editing paradigm as "Get-In-Video Editing", where users provide reference images to precisely specify visual elements they wish to incorporate into videos. Addressing this task's dual challenges, severe training data scarcity and technical challenges in maintaining spatiotemporal coherence, we introduce three key contributions. First, we develop GetIn-1M dataset created through our automated Recognize-Track-Erase pipeline, which sequentially performs video captioning, salient instance identification, object detection, temporal tracking, and instance removal to generate high-quality video editing pairs with comprehensive annotations (reference image, tracking mask, instance prompt). Second, we present GetInVideo, a novel end-to-end framework that leverages a diffusion transformer architecture with 3D full attention to process reference images, condition videos, and masks simultaneously, maintaining temporal coherence, preserving visual identity, and ensuring natural scene interactions when integrating reference objects into videos. Finally, we establish GetInBench, the first comprehensive benchmark for Get-In-Video Editing scenario, demonstrating our approach's superior performance through extensive evaluations. Our work enables accessible, high-quality incorporation of specific real-world subjects into videos, significantly advancing personalized video editing capabilities.

WeGen: A Unified Model for Interactive Multimodal Generation as We Chat

Existing multimodal generative models fall short as qualified design copilots, as they often struggle to generate imaginative outputs once instructions are less detailed or lack the ability to maintain consistency with the provided references. In this work, we introduce WeGen, a model that unifies multimodal generation and understanding, and promotes their interplay in iterative generation. It can generate diverse results with high creativity for less detailed instructions. And it can progressively refine prior generation results or integrating specific contents from references following the instructions in its chat with users. During this process, it is capable of preserving consistency in the parts that the user is already satisfied with. To this end, we curate a large-scale dataset, extracted from Internet videos, containing rich object dynamics and auto-labeled dynamics descriptions by advanced foundation models to date. These two information are interleaved into a single sequence to enable WeGen to learn consistency-aware generation where the specified dynamics are generated while the consistency of unspecified content is preserved aligned with instructions. Besides, we introduce a prompt self-rewriting mechanism to enhance generation diversity. Extensive experiments demonstrate the effectiveness of unifying multimodal understanding and generation in WeGen and show it achieves state-of-the-art performance across various visual generation benchmarks. These also demonstrate the potential of WeGen as a user-friendly design copilot as desired. The code and models will be available at https://github.com/hzphzp/WeGen.

Taking A Closer Look at Interacting Objects: Interaction-Aware Open Vocabulary Scene Graph Generation

Today's open vocabulary scene graph generation (OVSGG) extends traditional SGG by recognizing novel objects and relationships beyond predefined categories, leveraging the knowledge from pre-trained large-scale models. Most existing methods adopt a two-stage pipeline: weakly supervised pre-training with image captions and supervised fine-tuning (SFT) on fully annotated scene graphs. Nonetheless, they omit explicit modeling of interacting objects and treat all objects equally, resulting in mismatched relation pairs. To this end, we propose an interaction-aware OVSGG framework INOVA. During pre-training, INOVA employs an interaction-aware target generation strategy to distinguish interacting objects from non-interacting ones. In SFT, INOVA devises an interaction-guided query selection tactic to prioritize interacting objects during bipartite graph matching. Besides, INOVA is equipped with an interaction-consistent knowledge distillation to enhance the robustness by pushing interacting object pairs away from the background. Extensive experiments on two benchmarks (VG and GQA) show that INOVA achieves state-of-the-art performance, demonstrating the potential of interaction-aware mechanisms for real-world applications.

VidMusician: Video-to-Music Generation with Semantic-Rhythmic Alignment via Hierarchical Visual Features

Video-to-music generation presents significant potential in video production, requiring the generated music to be both semantically and rhythmically aligned with the video. Achieving this alignment demands advanced music generation capabilities, sophisticated video understanding, and an efficient mechanism to learn the correspondence between the two modalities. In this paper, we propose VidMusician, a parameter-efficient video-to-music generation framework built upon text-to-music models. VidMusician leverages hierarchical visual features to ensure semantic and rhythmic alignment between video and music. Specifically, our approach utilizes global visual features as semantic conditions and local visual features as rhythmic cues. These features are integrated into the generative backbone via cross-attention and in-attention mechanisms, respectively. Through a two-stage training process, we incrementally incorporate semantic and rhythmic features, utilizing zero initialization and identity initialization to maintain the inherent music-generative capabilities of the backbone. Additionally, we construct a diverse video-music dataset, DVMSet, encompassing various scenarios, such as promo videos, commercials, and compilations. Experiments demonstrate that VidMusician outperforms state-of-the-art methods across multiple evaluation metrics and exhibits robust performance on AI-generated videos. Samples are available at \url{https://youtu.be/EPOSXwtl1jw}.

We-Math: Does Your Large Multimodal Model Achieve Human-like Mathematical Reasoning?

Visual mathematical reasoning, as a fundamental visual reasoning ability, has received widespread attention from the Large Multimodal Models (LMMs) community. Existing benchmarks, such as MathVista and MathVerse, focus more on the result-oriented performance but neglect the underlying principles in knowledge acquisition and generalization. Inspired by human-like mathematical reasoning, we introduce WE-MATH, the first benchmark specifically designed to explore the problem-solving principles beyond end-to-end performance. We meticulously collect and categorize 6.5K visual math problems, spanning 67 hierarchical knowledge concepts and five layers of knowledge granularity. We decompose composite problems into sub-problems according to the required knowledge concepts and introduce a novel four-dimensional metric, namely Insufficient Knowledge (IK), Inadequate Generalization (IG), Complete Mastery (CM), and Rote Memorization (RM), to hierarchically assess inherent issues in LMMs' reasoning process. With WE-MATH, we conduct a thorough evaluation of existing LMMs in visual mathematical reasoning and reveal a negative correlation between solving steps and problem-specific performance. We confirm the IK issue of LMMs can be effectively improved via knowledge augmentation strategies. More notably, the primary challenge of GPT-4o has significantly transitioned from IK to IG, establishing it as the first LMM advancing towards the knowledge generalization stage. In contrast, other LMMs exhibit a marked inclination towards Rote Memorization - they correctly solve composite problems involving multiple knowledge concepts yet fail to answer sub-problems. We anticipate that WE-MATH will open new pathways for advancements in visual mathematical reasoning for LMMs. The WE-MATH data and evaluation code are available at https://github.com/We-Math/We-Math.

Waveflow: Enforcing boundary conditions in smooth normalizing flows with application to fermionic wave functions

In this paper, we introduce four main novelties: First, we present a new way of handling the topology problem of normalizing flows. Second, we describe a technique to enforce certain classes of boundary conditions onto normalizing flows. Third, we introduce the I-Spline bijection, which, similar to previous work, leverages splines but, in contrast to those works, can be made arbitrarily often differentiable. And finally, we use these techniques to create Waveflow, an Ansatz for the one-space-dimensional multi-particle fermionic wave functions in real space based on normalizing flows, that can be efficiently trained with Variational Quantum Monte Carlo without the need for MCMC nor estimation of a normalization constant. To enforce the necessary anti-symmetry of fermionic wave functions, we train the normalizing flow only on the fundamental domain of the permutation group, which effectively reduces it to a boundary value problem.

SELFIES and the future of molecular string representations

Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include the prediction of properties, the discovery of new reaction pathways, or the design of new molecules. The machine needs to read and write fluently in a chemical language for each of these tasks. Strings are a common tool to represent molecular graphs, and the most popular molecular string representation, SMILES, has powered cheminformatics since the late 1980s. However, in the context of AI and ML in chemistry, SMILES has several shortcomings -- most pertinently, most combinations of symbols lead to invalid results with no valid chemical interpretation. To overcome this issue, a new language for molecules was introduced in 2020 that guarantees 100\% robustness: SELFIES (SELF-referencIng Embedded Strings). SELFIES has since simplified and enabled numerous new applications in chemistry. In this manuscript, we look to the future and discuss molecular string representations, along with their respective opportunities and challenges. We propose 16 concrete Future Projects for robust molecular representations. These involve the extension toward new chemical domains, exciting questions at the interface of AI and robust languages and interpretability for both humans and machines. We hope that these proposals will inspire several follow-up works exploiting the full potential of molecular string representations for the future of AI in chemistry and materials science.