Molecular conformer generation is a fundamental task in computational chemistry. Several machine learning approaches have been developed, but none have outperformed state-of-the-art cheminformatics methods. We propose torsional diffusion, a novel diffusion framework that operates on the space of torsion angles via a diffusion process on the hypertorus and an extrinsic-to-intrinsic score model. On a standard benchmark of drug-like molecules, torsional diffusion generates superior conformer ensembles compared to machine learning and cheminformatics methods in terms of both RMSD and chemical properties, and is orders of magnitude faster than previous diffusion-based models. Moreover, our model provides exact likelihoods, which we employ to build the first generalizable Boltzmann generator. Code is available at https://github.com/gcorso/torsional-diffusion.
We introduce MusicInfuser, an approach for generating high-quality dance videos that are synchronized to a specified music track. Rather than attempting to design and train a new multimodal audio-video model, we show how existing video diffusion models can be adapted to align with musical inputs by introducing lightweight music-video cross-attention and a low-rank adapter. Unlike prior work requiring motion capture data, our approach fine-tunes only on dance videos. MusicInfuser achieves high-quality music-driven video generation while preserving the flexibility and generative capabilities of the underlying models. We introduce an evaluation framework using Video-LLMs to assess multiple dimensions of dance generation quality. The project page and code are available at https://susunghong.github.io/MusicInfuser.
While humans effortlessly draw visual objects and shapes by adaptively allocating attention based on their complexity, existing multimodal large language models (MLLMs) remain constrained by rigid token representations. Bridging this gap, we propose ALTo, an adaptive length tokenizer for autoregressive mask generation. To achieve this, a novel token length predictor is designed, along with a length regularization term and a differentiable token chunking strategy. We further build ALToLLM that seamlessly integrates ALTo into MLLM. Preferences on the trade-offs between mask quality and efficiency is implemented by group relative policy optimization (GRPO). Experiments demonstrate that ALToLLM achieves state-of-the-art performance with adaptive token cost on popular segmentation benchmarks. Code and models are released at https://github.com/yayafengzi/ALToLLM.
Medical image segmentation is a critical yet challenging task, primarily due to the difficulty of obtaining extensive datasets of high-quality, expert-annotated images. Contrastive learning presents a potential but still problematic solution to this issue. Because most existing methods focus on extracting instance-level or pixel-to-pixel representation, which ignores the characteristics between intra-image similar pixel groups. Moreover, when considering contrastive pairs generation, most SOTA methods mainly rely on manually setting thresholds, which requires a large number of gradient experiments and lacks efficiency and generalization. To address these issues, we propose a novel contrastive learning approach named SuperCL for medical image segmentation pre-training. Specifically, our SuperCL exploits the structural prior and pixel correlation of images by introducing two novel contrastive pairs generation strategies: Intra-image Local Contrastive Pairs (ILCP) Generation and Inter-image Global Contrastive Pairs (IGCP) Generation. Considering superpixel cluster aligns well with the concept of contrastive pairs generation, we utilize the superpixel map to generate pseudo masks for both ILCP and IGCP to guide supervised contrastive learning. Moreover, we also propose two modules named Average SuperPixel Feature Map Generation (ASP) and Connected Components Label Generation (CCL) to better exploit the prior structural information for IGCP. Finally, experiments on 8 medical image datasets indicate our SuperCL outperforms existing 12 methods. i.e. Our SuperCL achieves a superior performance with more precise predictions from visualization figures and 3.15%, 5.44%, 7.89% DSC higher than the previous best results on MMWHS, CHAOS, Spleen with 10% annotations. Our code will be released after acceptance.
The use of large language models (LLMs) is becoming increasingly widespread among software developers. However, privacy and computational requirements are problematic with commercial solutions and the use of LLMs. In this work, we focus on using relatively small and efficient LLMs with 160M parameters that are suitable for local execution and augmentation with retrieval from local projects. We train two open transformer-based models, the generative GPT-2 and the retrieval-adapted RETRO, on open-source Python files, and empirically compare them, confirming the benefits of embedding-based retrieval. Furthermore, we improve our models' performance with In-context retrieval-augmented generation (RAG), which retrieves code snippets using the Jaccard similarity of tokens. We evaluate In-context RAG on larger models and determine that, despite its simplicity, the approach is more suitable than using the RETRO architecture. Experimental results indicate that In-context RAG improves the code completion baseline by over 26%, while RETRO improves over the similarly sized GPT-2 baseline by 12%. We highlight the key role of proper tokenization in achieving the full potential of LLMs in code completion.
Wrapping C code in a safe Rust interface lets Rust applications use it without writing unsafe code, until the code itself is migrated to Rust. Such bindings are tedious and error-prone to write, however: their internals use unsafe code that the Rust compiler does not check, so a single mistake can introduce undefined behavior (UB), and they have so far been written mostly by hand. We present Crustify, an agentic co-translator that generates safe Rust bindings for repository-level C libraries. Crustify schedules a target's types and symbols into dependency-ordered waves of independent batches that agents bind concurrently. Its agents derive the ownership and lifecycle contract of every pointer and type they wrap, check each binding with coverage-guided equivalence and UB tests under sanitizers and Miri, and review every wave. They build on three tools that we contribute: (a) ffibox, Rust primitives for C/Rust interop that mirror Box, Arc, and Vec for C objects without ever forming a reference to memory that C may alias; (b) Wavefront, a neuro-symbolic static analyzer that orders a target's items by their dependencies, including those that casts and type-erased pointers hide; and (c) ffimap, a rustc-based analysis that maps the unsafe surface of bindings. On libgit2 and ffmpeg, with one developer in the loop, Crustify generated safe bindings for 41.9% and 42.8% of their public APIs in about 51.9 and 58.9 hours. On the interface consumers are expected to use, only 1.6% and 0.4% of the bindings' public functions are unsafe, and only 0.1% and 0.6% have a raw pointer in their signature. Their tests cover 98.92% and 99.07% of the Rust code and 45.95% and 67.20% of libgit2 and of ffmpeg's libavutil, and the reviewers fixed 8 and 13 defects that caused UB reachable from Rust. To our knowledge, this is the first work to automate the generation of safe Rust bindings for C libraries.
In programming, learning code representations has a variety of applications, including code classification, code search, comment generation, bug prediction, and so on. Various representations of code in terms of tokens, syntax trees, dependency graphs, code navigation paths, or a combination of their variants have been proposed, however, existing vanilla learning techniques have a major limitation in robustness, i.e., it is easy for the models to make incorrect predictions when the inputs are altered in a subtle way. To enhance the robustness, existing approaches focus on recognizing adversarial samples rather than on the valid samples that fall outside a given distribution, which we refer to as out-of-distribution (OOD) samples. Recognizing such OOD samples is the novel problem investigated in this paper. To this end, we propose to first augment the in=distribution datasets with out-of-distribution samples such that, when trained together, they will enhance the model's robustness. We propose the use of an energy-bounded learning objective function to assign a higher score to in-distribution samples and a lower score to out-of-distribution samples in order to incorporate such out-of-distribution samples into the training process of source code models. In terms of OOD detection and adversarial samples detection, our evaluation results demonstrate a greater robustness for existing source code models to become more accurate at recognizing OOD data while being more resistant to adversarial attacks at the same time. Furthermore, the proposed energy-bounded score outperforms all existing OOD detection scores by a large margin, including the softmax confidence score, the Mahalanobis score, and ODIN.
In recent times, the generation of 3D assets from text prompts has shown impressive results. Both 2D and 3D diffusion models can help generate decent 3D objects based on prompts. 3D diffusion models have good 3D consistency, but their quality and generalization are limited as trainable 3D data is expensive and hard to obtain. 2D diffusion models enjoy strong abilities of generalization and fine generation, but 3D consistency is hard to guarantee. This paper attempts to bridge the power from the two types of diffusion models via the recent explicit and efficient 3D Gaussian splatting representation. A fast 3D object generation framework, named as GaussianDreamer, is proposed, where the 3D diffusion model provides priors for initialization and the 2D diffusion model enriches the geometry and appearance. Operations of noisy point growing and color perturbation are introduced to enhance the initialized Gaussians. Our GaussianDreamer can generate a high-quality 3D instance or 3D avatar within 15 minutes on one GPU, much faster than previous methods, while the generated instances can be directly rendered in real time. Demos and code are available at https://taoranyi.com/gaussiandreamer/.
We present WonderWorld, a novel framework for interactive 3D scene generation that enables users to interactively specify scene contents and layout and see the created scenes in low latency. The major challenge lies in achieving fast generation of 3D scenes. Existing scene generation approaches fall short of speed as they often require (1) progressively generating many views and depth maps, and (2) time-consuming optimization of the scene geometry representations. We introduce the Fast Layered Gaussian Surfels (FLAGS) as our scene representation and an algorithm to generate it from a single view. Our approach does not need multiple views, and it leverages a geometry-based initialization that significantly reduces optimization time. Another challenge is generating coherent geometry that allows all scenes to be connected. We introduce the guided depth diffusion that allows partial conditioning of depth estimation. WonderWorld generates connected and diverse 3D scenes in less than 10 seconds on a single A6000 GPU, enabling real-time user interaction and exploration. We demonstrate the potential of WonderWorld for user-driven content creation and exploration in virtual environments. We release full code and software for reproducibility. Project website: https://kovenyu.com/WonderWorld/.
We investigate the automated generation of executable robot reinforcement learning (RL) policies from natural-language task descriptions. Rather than using large language models (LLMs) as execution-time decision makers, we use them as designers that construct RL pipelines before deployment, including Markov decision process (MDP) formulation and simulator implementation. We identify a phase-wise structure in this problem: MDP formulation is dependency-structured and sequential, whereas simulator implementation becomes modular once the formulation is fixed. Based on this structure, we propose ARPG, a dependency-aware agentic framework that performs sequential MDP modeling, localized verification and correction, and simulator-structured implementation while externalizing intermediate artifacts. ARPG targets a key failure mode of automated policy generation: executable code may still yield non-learnable policies when state, action, reward, and termination artifacts are not semantically aligned. Experiments in Isaac Sim show that ARPG improves modeling correctness, environment executability, and policy-generation success compared with monolithic LLM baselines and off-the-shelf agentic systems. Additional demonstrations on custom robotics, standard RL, and engineering-domain MDPs further suggest that the same modeling pipeline can be reused beyond the main benchmark suite.
Controllable molecule generation is crucial for diverse scientific applications, such as drug discovery and materials design. While large language models (LLMs) show great promise, their dense and entangled representations impede precise control over the generation of molecules with bespoke substructures or properties. To address this, we propose Sparse Representation Editing (SpaRE), an interpretability-driven framework for fine-grained and precise control in LLM-based molecule generation. The crux of SpaRE is to learn an overcomplete sparse feature space that disentangles LLM representations into a compact set of latent features corresponding to chemically meaningful concepts. Within this space, we can directly manipulate these concept-aligned latent features to achieve (1) local control, by generating target atoms and functional groups at specified positions; and (2) global control, by customizing the overall structural and physicochemical properties within defined ranges. In this way, our framework advances interpretability from post-hoc analysis to actionable generative control. Experiments show that SpaRE can generate chemically desirable molecules under complex constraints in real-world scenarios, while offering mechanistic insights for quantitative structure-property analysis. The code and demo are available at https://github.com/WanyuGroup/ICML2026_SpaRE.
Diffusion models have recently emerged as a powerful paradigm for generating 3D molecules. Despite showing remarkable promise, they learn atomic distributions implicitly from data, without explicitly encoding physicochemical rules into their generative dynamics. Consequently, generated samples can be statistically plausible yet chemically invalid. To address this problem, we propose Sequential Neuro-Symbolic Constrained Diffusion (SensDiff), a framework that integrates symbolic rules into generative modeling, enabling the model to internalize scientific priors during training. Central to SensDiff is the observation that the diffusion trajectory of 3D molecule generation exhibits a coarse-to-fine evolution: valid molecules arise by first mitigating macroscopic geometric conflicts and then refining structures toward microscopic chemical consistency through iterative denoising. Accordingly, SensDiff mirrors this dynamic by sequentially enforcing constraints with adaptive weighting during training, progressively steering generation toward valid molecular geometries. Moreover, SensDiff translates domain knowledge into interpretable generative controls, grounding opaque neural denoising in scientific principles. Experiments on molecular benchmarks and real-world constrained generation tasks confirm that SensDiff consistently improves chemical validity while adhering to physicochemical rules and user-specified targets. The code is publicly available at https://github.com/WanyuGroup/NeurIPS2026_SensDiff.
In this paper, we leverage advances in neural networks towards forming a neural rendering for controllable image generation, and thereby bypassing the need for detailed modeling in conventional graphics pipeline. To this end, we present Neural Graphics Pipeline (NGP), a hybrid generative model that brings together neural and traditional image formation models. NGP decomposes the image into a set of interpretable appearance feature maps, uncovering direct control handles for controllable image generation. To form an image, NGP generates coarse 3D models that are fed into neural rendering modules to produce view-specific interpretable 2D maps, which are then composited into the final output image using a traditional image formation model. Our approach offers control over image generation by providing direct handles controlling illumination and camera parameters, in addition to control over shape and appearance variations. The key challenge is to learn these controls through unsupervised training that links generated coarse 3D models with unpaired real images via neural and traditional (e.g., Blinn- Phong) rendering functions, without establishing an explicit correspondence between them. We demonstrate the effectiveness of our approach on controllable image generation of single-object scenes. We evaluate our hybrid modeling framework, compare with neural-only generation methods (namely, DCGAN, LSGAN, WGAN-GP, VON, and SRNs), report improvement in FID scores against real images, and demonstrate that NGP supports direct controls common in traditional forward rendering. Code is available at http://geometry.cs.ucl.ac.uk/projects/2021/ngp.
3D human generation from 2D images has achieved remarkable progress through the synergistic utilization of neural rendering and generative models. Existing 3D human generative models mainly generate a clothed 3D human as an undetectable 3D model in a single pass, while rarely considering the layer-wise nature of a clothed human body, which often consists of the human body and various clothes such as underwear, outerwear, trousers, shoes, etc. In this work, we propose HumanLiff, the first layer-wise 3D human generative model with a unified diffusion process. Specifically, HumanLiff firstly generates minimal-clothed humans, represented by tri-plane features, in a canonical space, and then progressively generates clothes in a layer-wise manner. In this way, the 3D human generation is thus formulated as a sequence of diffusion-based 3D conditional generation. To reconstruct more fine-grained 3D humans with tri-plane representation, we propose a tri-plane shift operation that splits each tri-plane into three sub-planes and shifts these sub-planes to enable feature grid subdivision. To further enhance the controllability of 3D generation with 3D layered conditions, HumanLiff hierarchically fuses tri-plane features and 3D layered conditions to facilitate the 3D diffusion model learning. Extensive experiments on two layer-wise 3D human datasets, SynBody (synthetic) and TightCap (real-world), validate that HumanLiff significantly outperforms state-of-the-art methods in layer-wise 3D human generation. Our code will be available at https://skhu101.github.io/HumanLiff.
Heterogeneous Face Recognition (HFR) is a challenging issue because of the large domain discrepancy and a lack of heterogeneous data. This paper considers HFR as a dual generation problem, and proposes a novel Dual Variational Generation (DVG) framework. It generates large-scale new paired heterogeneous images with the same identity from noise, for the sake of reducing the domain gap of HFR. Specifically, we first introduce a dual variational autoencoder to represent a joint distribution of paired heterogeneous images. Then, in order to ensure the identity consistency of the generated paired heterogeneous images, we impose a distribution alignment in the latent space and a pairwise identity preserving in the image space. Moreover, the HFR network reduces the domain discrepancy by constraining the pairwise feature distances between the generated paired heterogeneous images. Extensive experiments on four HFR databases show that our method can significantly improve state-of-the-art results. The related code is available at https://github.com/BradyFU/DVG.
Adversarial examples tremendously threaten the availability and integrity of machine learning-based systems. While the feasibility of such attacks has been observed first in the domain of image processing, recent research shows that speech recognition is also susceptible to adversarial attacks. However, reliably bridging the air gap (i.e., making the adversarial examples work when recorded via a microphone) has so far eluded researchers. We find that due to flaws in the generation process, state-of-the-art adversarial example generation methods cause overfitting because of the binning operation in the target speech recognition system (e.g., Mozilla Deepspeech). We devise an approach to mitigate this flaw and find that our method improves generation of adversarial examples with varying offsets. We confirm the significant improvement with our approach by empirical comparison of the edit distance in a realistic over-the-air setting. Our approach states a significant step towards over-the-air attacks. We publish the code and an applicable implementation of our approach.
Clinical natural language processing requires methods that can address domain-specific challenges, such as complex medical terminology and clinical contexts. Recently, large language models (LLMs) have shown promise in this domain. Yet, their direct deployment can lead to privacy issues and are constrained by resources. To address this challenge, we delve into synthetic clinical text generation using LLMs for clinical NLP tasks. We propose an innovative, resource-efficient approach, ClinGen, which infuses knowledge into the process. Our model involves clinical knowledge extraction and context-informed LLM prompting. Both clinical topics and writing styles are drawn from external domain-specific knowledge graphs and LLMs to guide data generation. Our extensive empirical study across 7 clinical NLP tasks and 16 datasets reveals that ClinGen consistently enhances performance across various tasks, effectively aligning the distribution of real datasets and significantly enriching the diversity of generated training instances. Our code is available at \url{https://github.com/ritaranx/ClinGen}.
Effective information retrieval (IR) in settings with limited training data, particularly for complex queries, remains a challenging task. This paper introduces IR2, Information Regularization for Information Retrieval, a technique for reducing overfitting during synthetic data generation. This approach, representing a novel application of regularization techniques in synthetic data creation for IR, is tested on three recent IR tasks characterized by complex queries: DORIS-MAE, ArguAna, and WhatsThatBook. Experimental results indicate that our regularization techniques not only outperform previous synthetic query generation methods on the tasks considered but also reduce cost by up to 50%. Furthermore, this paper categorizes and explores three regularization methods at different stages of the query synthesis pipeline-input, prompt, and output-each offering varying degrees of performance improvement compared to models where no regularization is applied. This provides a systematic approach for optimizing synthetic data generation in data-limited, complex-query IR scenarios. All code, prompts and synthetic data are available at https://github.com/Info-Regularization/Information-Regularization.
Speech large language models (LLMs) have emerged as a prominent research focus in speech processing. We introduce VocalNet-1B and VocalNet-8B, a series of high-performance, low-latency speech LLMs enabled by a scalable and model-agnostic training framework designed for real-time voice interaction. Central to our contribution is the first application of multi-token prediction (MTP) to speech LLMs. This approach represents a paradigm shift from standard next-token prediction (NTP), offering simultaneous improvements in generation speed and quality. Informed by analysis of MTP's effect on speech generation and experimental comparisons, we designed a straightforward and highly effective MTP implementation. Experiments demonstrate that VocalNet performs on par with mainstream Omni LLMs even with limited training data, and significantly surpasses existing open-source speech LLMs. To foster reproducibility and community advancement, all model weights, inference code, training data, and framework implementations have been made publicly available at https://github.com/SJTU-OmniAgent/VocalNet
This paper introduces PeriodWave-Turbo, a high-fidelity and high-efficient waveform generation model via adversarial flow matching optimization. Recently, conditional flow matching (CFM) generative models have been successfully adopted for waveform generation tasks, leveraging a single vector field estimation objective for training. Although these models can generate high-fidelity waveform signals, they require significantly more ODE steps compared to GAN-based models, which only need a single generation step. Additionally, the generated samples often lack high-frequency information due to noisy vector field estimation, which fails to ensure high-frequency reproduction. To address this limitation, we enhance pre-trained CFM-based generative models by incorporating a fixed-step generator modification. We utilized reconstruction losses and adversarial feedback to accelerate high-fidelity waveform generation. Through adversarial flow matching optimization, it only requires 1,000 steps of fine-tuning to achieve state-of-the-art performance across various objective metrics. Moreover, we significantly reduce inference speed from 16 steps to 2 or 4 steps. Additionally, by scaling up the backbone of PeriodWave from 29M to 70M parameters for improved generalization, PeriodWave-Turbo achieves unprecedented performance, with a perceptual evaluation of speech quality (PESQ) score of 4.454 on the LibriTTS dataset. Audio samples, source code and checkpoints will be available at https://github.com/sh-lee-prml/PeriodWave.