Learning Disentangled Equivariant Representation for Explicitly Controllable 3D Molecule Generation

We consider the conditional generation of 3D drug-like molecules with \textit{explicit control} over molecular properties such as drug-like properties (e.g., Quantitative Estimate of Druglikeness or Synthetic Accessibility score) and effectively binding to specific protein sites. To tackle this problem, we propose an E(3)-equivariant Wasserstein autoencoder and factorize the latent space of our generative model into two disentangled aspects: molecular properties and the remaining structural context of 3D molecules. Our model ensures explicit control over these molecular attributes while maintaining equivariance of coordinate representation and invariance of data likelihood. Furthermore, we introduce a novel alignment-based coordinate loss to adapt equivariant networks for auto-regressive de-novo 3D molecule generation from scratch. Extensive experiments validate our model's effectiveness on property-guided and context-guided molecule generation, both for de-novo 3D molecule design and structure-based drug discovery against protein targets.

Exploiting VLM Localizability and Semantics for Open Vocabulary Action Detection

Action detection aims to detect (recognize and localize) human actions spatially and temporally in videos. Existing approaches focus on the closed-set setting where an action detector is trained and tested on videos from a fixed set of action categories. However, this constrained setting is not viable in an open world where test videos inevitably come beyond the trained action categories. In this paper, we address the practical yet challenging Open-Vocabulary Action Detection (OVAD) problem. It aims to detect any action in test videos while training a model on a fixed set of action categories. To achieve such an open-vocabulary capability, we propose a novel method OpenMixer that exploits the inherent semantics and localizability of large vision-language models (VLM) within the family of query-based detection transformers (DETR). Specifically, the OpenMixer is developed by spatial and temporal OpenMixer blocks (S-OMB and T-OMB), and a dynamically fused alignment (DFA) module. The three components collectively enjoy the merits of strong generalization from pre-trained VLMs and end-to-end learning from DETR design. Moreover, we established OVAD benchmarks under various settings, and the experimental results show that the OpenMixer performs the best over baselines for detecting seen and unseen actions. We release the codes, models, and dataset splits at https://github.com/Cogito2012/OpenMixer.

Variational methods for Learning Multilevel Genetic Algorithms using the Kantorovich Monad

Levels of selection and multilevel evolutionary processes are essential concepts in evolutionary theory, and yet there is a lack of common mathematical models for these core ideas. Here, we propose a unified mathematical framework for formulating and optimizing multilevel evolutionary processes and genetic algorithms over arbitrarily many levels based on concepts from category theory and population genetics. We formulate a multilevel version of the Wright-Fisher process using this approach, and we show that this model can be analyzed to clarify key features of multilevel selection. Particularly, we derive an extended multilevel probabilistic version of Price's Equation via the Kantorovich Monad, and we use this to characterize regimes of parameter space within which selection acts antagonistically or cooperatively across levels. Finally, we show how our framework can provide a unified setting for learning genetic algorithms (GAs), and we show how we can use a Variational Optimization and a multi-level analogue of coalescent analysis to fit multilevel GAs to simulated data.

Exploring the Role of Reasoning Structures for Constructing Proofs in Multi-Step Natural Language Reasoning with Large Language Models

When performing complex multi-step reasoning tasks, the ability of Large Language Models (LLMs) to derive structured intermediate proof steps is important for ensuring that the models truly perform the desired reasoning and for improving models' explainability. This paper is centred around a focused study: whether the current state-of-the-art generalist LLMs can leverage the structures in a few examples to better construct the proof structures with \textit{in-context learning}. Our study specifically focuses on structure-aware demonstration and structure-aware pruning. We demonstrate that they both help improve performance. A detailed analysis is provided to help understand the results.

DICE: Discrete Inversion Enabling Controllable Editing for Multinomial Diffusion and Masked Generative Models

Discrete diffusion models have achieved success in tasks like image generation and masked language modeling but face limitations in controlled content editing. We introduce DICE (Discrete Inversion for Controllable Editing), the first approach to enable precise inversion for discrete diffusion models, including multinomial diffusion and masked generative models. By recording noise sequences and masking patterns during the reverse diffusion process, DICE enables accurate reconstruction and flexible editing of discrete data without the need for predefined masks or attention manipulation. We demonstrate the effectiveness of DICE across both image and text domains, evaluating it on models such as VQ-Diffusion, Paella, and RoBERTa. Our results show that DICE preserves high data fidelity while enhancing editing capabilities, offering new opportunities for fine-grained content manipulation in discrete spaces. For project webpage, see https://hexiaoxiao-cs.github.io/DICE/.

Learning to Localize Actions in Instructional Videos with LLM-Based Multi-Pathway Text-Video Alignment

Learning to localize temporal boundaries of procedure steps in instructional videos is challenging due to the limited availability of annotated large-scale training videos. Recent works focus on learning the cross-modal alignment between video segments and ASR-transcripted narration texts through contrastive learning. However, these methods fail to account for the alignment noise, i.e., irrelevant narrations to the instructional task in videos and unreliable timestamps in narrations. To address these challenges, this work proposes a novel training framework. Motivated by the strong capabilities of Large Language Models (LLMs) in procedure understanding and text summarization, we first apply an LLM to filter out task-irrelevant information and summarize task-related procedure steps (LLM-steps) from narrations. To further generate reliable pseudo-matching between the LLM-steps and the video for training, we propose the Multi-Pathway Text-Video Alignment (MPTVA) strategy. The key idea is to measure alignment between LLM-steps and videos via multiple pathways, including: (1) step-narration-video alignment using narration timestamps, (2) direct step-to-video alignment based on their long-term semantic similarity, and (3) direct step-to-video alignment focusing on short-term fine-grained semantic similarity learned from general video domains. The results from different pathways are fused to generate reliable pseudo step-video matching. We conducted extensive experiments across various tasks and problem settings to evaluate our proposed method. Our approach surpasses state-of-the-art methods in three downstream tasks: procedure step grounding, step localization, and narration grounding by 5.9\%, 3.1\%, and 2.8\%.

Compositional 3D Scene Synthesis with Scene Graph Guided Layout-Shape Generation

Compositional 3D scene synthesis has diverse applications across a spectrum of industries such as robotics, films, and video games, as it closely mirrors the complexity of real-world multi-object environments. Early works typically employ shape retrieval based frameworks which naturally suffer from limited shape diversity. Recent progresses have been made in shape generation with powerful generative models, such as diffusion models, which increases the shape fidelity. However, these approaches separately treat 3D shape generation and layout generation. The synthesized scenes are usually hampered by layout collision, which implies that the scene-level fidelity is still under-explored. In this paper, we aim at generating realistic and reasonable 3D scenes from scene graph. To enrich the representation capability of the given scene graph inputs, large language model is utilized to explicitly aggregate the global graph features with local relationship features. With a unified graph convolution network (GCN), graph features are extracted from scene graphs updated via joint layout-shape distribution. During scene generation, an IoU-based regularization loss is introduced to constrain the predicted 3D layouts. Benchmarked on the SG-FRONT dataset, our method achieves better 3D scene synthesis, especially in terms of scene-level fidelity. The source code will be released after publication.

Why Not Use Your Textbook? Knowledge-Enhanced Procedure Planning of Instructional Videos

In this paper, we explore the capability of an agent to construct a logical sequence of action steps, thereby assembling a strategic procedural plan. This plan is crucial for navigating from an initial visual observation to a target visual outcome, as depicted in real-life instructional videos. Existing works have attained partial success by extensively leveraging various sources of information available in the datasets, such as heavy intermediate visual observations, procedural names, or natural language step-by-step instructions, for features or supervision signals. However, the task remains formidable due to the implicit causal constraints in the sequencing of steps and the variability inherent in multiple feasible plans. To tackle these intricacies that previous efforts have overlooked, we propose to enhance the capabilities of the agent by infusing it with procedural knowledge. This knowledge, sourced from training procedure plans and structured as a directed weighted graph, equips the agent to better navigate the complexities of step sequencing and its potential variations. We coin our approach KEPP, a novel Knowledge-Enhanced Procedure Planning system, which harnesses a probabilistic procedural knowledge graph extracted from training data, effectively acting as a comprehensive textbook for the training domain. Experimental evaluations across three widely-used datasets under settings of varying complexity reveal that KEPP attains superior, state-of-the-art results while requiring only minimal supervision.

Exploring Compositional Visual Generation with Latent Classifier Guidance

Diffusion probabilistic models have achieved enormous success in the field of image generation and manipulation. In this paper, we explore a novel paradigm of using the diffusion model and classifier guidance in the latent semantic space for compositional visual tasks. linear fashion. Specifically, we train latent diffusion models and auxiliary latent classifiers to facilitate non-linear navigation of latent representation generation for any pre-trained generative model with a semantic latent space. We demonstrate that such conditional generation achieved by latent classifier guidance provably maximizes a lower bound of the conditional log probability during training. To maintain the original semantics during manipulation, we introduce a new guidance term, which we show is crucial for achieving compositionality. With additional assumptions, we show that the non-linear manipulation reduces to a simple latent arithmetic approach. We show that this paradigm based on latent classifier guidance is agnostic to pre-trained generative models, and present competitive results for both image generation and sequential manipulation of real and synthetic images. Our findings suggest that latent classifier guidance is a promising approach that merits further exploration, even in the presence of other strong competing methods.

Conditional Image-to-Video Generation with Latent Flow Diffusion Models

Conditional image-to-video (cI2V) generation aims to synthesize a new plausible video starting from an image (e.g., a person's face) and a condition (e.g., an action class label like smile). The key challenge of the cI2V task lies in the simultaneous generation of realistic spatial appearance and temporal dynamics corresponding to the given image and condition. In this paper, we propose an approach for cI2V using novel latent flow diffusion models (LFDM) that synthesize an optical flow sequence in the latent space based on the given condition to warp the given image. Compared to previous direct-synthesis-based works, our proposed LFDM can better synthesize spatial details and temporal motion by fully utilizing the spatial content of the given image and warping it in the latent space according to the generated temporally-coherent flow. The training of LFDM consists of two separate stages: (1) an unsupervised learning stage to train a latent flow auto-encoder for spatial content generation, including a flow predictor to estimate latent flow between pairs of video frames, and (2) a conditional learning stage to train a 3D-UNet-based diffusion model (DM) for temporal latent flow generation. Unlike previous DMs operating in pixel space or latent feature space that couples spatial and temporal information, the DM in our LFDM only needs to learn a low-dimensional latent flow space for motion generation, thus being more computationally efficient. We conduct comprehensive experiments on multiple datasets, where LFDM consistently outperforms prior arts. Furthermore, we show that LFDM can be easily adapted to new domains by simply finetuning the image decoder. Our code is available at https://github.com/nihaomiao/CVPR23_LFDM.