Daily Papers

General-purpose Large Language Models (LLMs) like GPT-4 have achieved remarkable advancements in machine translation (MT) by leveraging extensive web content. On the other hand, translation-specific LLMs are built by pre-training on domain-specific monolingual corpora and fine-tuning with human-annotated translation data. Despite the superior performance, these methods either demand an unprecedented scale of computing and data or substantial human editing and annotation efforts. In this paper, we develop MT-Ladder, a novel model-agnostic and cost-effective tool to refine the performance of general LLMs for MT. MT-Ladder is trained on pseudo-refinement triplets which can be easily obtained from existing LLMs without additional human cost. During training, we propose a hierarchical fine-tuning strategy with an easy-to-hard schema, improving MT-Ladder's refining performance progressively. The trained MT-Ladder can be seamlessly integrated with any general-purpose LLMs to boost their translation performance. By utilizing Gemma-2B/7B as the backbone, MT-Ladder-2B can elevate raw translations to the level of top-tier open-source models (e.g., refining BigTranslate-13B with +6.91 BLEU and +3.52 COMET for XX-En), and MT-Ladder-7B can further enhance model performance to be on par with the state-of-the-art GPT-4. Extensive ablation and analysis corroborate the effectiveness of MT-Ladder in diverse settings. Our code is available at https://github.com/fzp0424/Ladder

Previous works have explored various customized generation tasks given a reference image, but they still face limitations in generating consistent fine-grained details. In this paper, our aim is to solve the inconsistency problem of generated images by applying a reference-guided post-editing approach and present our ImageCritic. We first construct a dataset of reference-degraded-target triplets obtained via VLM-based selection and explicit degradation, which effectively simulates the common inaccuracies or inconsistencies observed in existing generation models. Furthermore, building on a thorough examination of the model's attention mechanisms and intrinsic representations, we accordingly devise an attention alignment loss and a detail encoder to precisely rectify inconsistencies. ImageCritic can be integrated into an agent framework to automatically detect inconsistencies and correct them with multi-round and local editing in complex scenarios. Extensive experiments demonstrate that ImageCritic can effectively resolve detail-related issues in various customized generation scenarios, providing significant improvements over existing methods.

Dense matching methods like DUSt3R regress pairwise pointmaps for 3D reconstruction. However, the reliance on pairwise prediction and the limited generalization capability inherently restrict the global geometric consistency. In this work, we introduce Test3R, a surprisingly simple test-time learning technique that significantly boosts geometric accuracy. Using image triplets (I_1,I_2,I_3), Test3R generates reconstructions from pairs (I_1,I_2) and (I_1,I_3). The core idea is to optimize the network at test time via a self-supervised objective: maximizing the geometric consistency between these two reconstructions relative to the common image I_1. This ensures the model produces cross-pair consistent outputs, regardless of the inputs. Extensive experiments demonstrate that our technique significantly outperforms previous state-of-the-art methods on the 3D reconstruction and multi-view depth estimation tasks. Moreover, it is universally applicable and nearly cost-free, making it easily applied to other models and implemented with minimal test-time training overhead and parameter footprint. Code is available at https://github.com/nopQAQ/Test3R.

This paper gives three formulas for the pseudoinverse of a matrix product A = CR. The first is sometimes correct, the second is always correct, and the third is almost never correct. But that third randomized pseudoinverse A^+_r may be very useful when A is a very large matrix. 1. A^+ = R^+C^+ when A = CR and C has independent columns and R has independent rows. 2. A^+ = (C^+CR)^+(CRR^+)^+ is always correct. 3. A^+_r = (P^TCR)^+P^TCRQ(CRQ)^+ = A^+ only when rank(P^TA) = rank(AQ) = rank(A) with A = CR.

Recent advances in generative modeling enable image editing assistants that follow natural language instructions without additional user input. Their supervised training requires millions of triplets: original image, instruction, edited image. Yet mining pixel-accurate examples is hard. Each edit must affect only prompt-specified regions, preserve stylistic coherence, respect physical plausibility, and retain visual appeal. The lack of robust automated edit-quality metrics hinders reliable automation at scale. We present an automated, modular pipeline that mines high-fidelity triplets across domains, resolutions, instruction complexities, and styles. Built on public generative models and running without human intervention, our system uses a task-tuned Gemini validator to score instruction adherence and aesthetics directly, removing any need for segmentation or grounding models. Inversion and compositional bootstrapping enlarge the mined set by approximately 2.2x, enabling large-scale high-fidelity training data. By automating the most repetitive annotation steps, the approach allows a new scale of training without human labeling effort. To democratize research in this resource-intensive area, we release NHR-Edit: an open dataset of 358k high-quality triplets. In the largest cross-dataset evaluation, it surpasses all public alternatives. We also release Bagel-NHR-Edit, an open-source fine-tuned Bagel model, which achieves state-of-the-art metrics in our experiments.

Despite recent advances in inversion and instruction-based image editing, existing approaches primarily excel at editing single, prominent objects but significantly struggle when applied to complex scenes containing multiple entities. To quantify this gap, we first introduce RefEdit-Bench, a rigorous real-world benchmark rooted in RefCOCO, where even baselines trained on millions of samples perform poorly. To overcome this limitation, we introduce RefEdit -- an instruction-based editing model trained on our scalable synthetic data generation pipeline. Our RefEdit, trained on only 20,000 editing triplets, outperforms the Flux/SD3 model-based baselines trained on millions of data. Extensive evaluations across various benchmarks demonstrate that our model not only excels in referring expression tasks but also enhances performance on traditional benchmarks, achieving state-of-the-art results comparable to closed-source methods. We release data \& checkpoint for reproducibility.

We introduce region-specific image refinement as a dedicated problem setting: given an input image and a user-specified region (e.g., a scribble mask or a bounding box), the goal is to restore fine-grained details while keeping all non-edited pixels strictly unchanged. Despite rapid progress in image generation, modern models still frequently suffer from local detail collapse (e.g., distorted text, logos, and thin structures). Existing instruction-driven editing models emphasize coarse-grained semantic edits and often either overlook subtle local defects or inadvertently change the background, especially when the region of interest occupies only a small portion of a fixed-resolution input. We present RefineAnything, a multimodal diffusion-based refinement model that supports both reference-based and reference-free refinement. Building on a counter-intuitive observation that crop-and-resize can substantially improve local reconstruction under a fixed VAE input resolution, we propose Focus-and-Refine, a region-focused refinement-and-paste-back strategy that improves refinement effectiveness and efficiency by reallocating the resolution budget to the target region, while a blended-mask paste-back guarantees strict background preservation. We further introduce a boundary-aware Boundary Consistency Loss to reduce seam artifacts and improve paste-back naturalness. To support this new setting, we construct Refine-30K (20K reference-based and 10K reference-free samples) and introduce RefineEval, a benchmark that evaluates both edited-region fidelity and background consistency. On RefineEval, RefineAnything achieves strong improvements over competitive baselines and near-perfect background preservation, establishing a practical solution for high-precision local refinement. Project Page: https://limuloo.github.io/RefineAnything/.

We give a simple, fully correct, and assumption-light replacement for the contested "domain-extension" in Step 9 of a recent windowed-QFT lattice algorithm with complex-Gaussian windows~chen2024quantum. The published Step~9 suffers from a periodicity/support mismatch. We present a pair-shift difference construction that coherently cancels all unknown offsets, produces an exact uniform CRT-coset state over Z_{P}, and then uses the QFT to enforce the intended modular linear relation. The unitary is reversible, uses poly(log M_2) gates, and preserves the algorithm's asymptotics. Project Page: https://github.com/yifanzhang-pro/quantum-lattice.

Recent advancements in 3D object reconstruction have been remarkable, yet most current 3D models rely heavily on existing 3D datasets. The scarcity of diverse 3D datasets results in limited generalization capabilities of 3D reconstruction models. In this paper, we propose a novel framework for boosting 3D reconstruction with multi-view refinement (MVBoost) by generating pseudo-GT data. The key of MVBoost is combining the advantages of the high accuracy of the multi-view generation model and the consistency of the 3D reconstruction model to create a reliable data source. Specifically, given a single-view input image, we employ a multi-view diffusion model to generate multiple views, followed by a large 3D reconstruction model to produce consistent 3D data. MVBoost then adaptively refines these multi-view images, rendered from the consistent 3D data, to build a large-scale multi-view dataset for training a feed-forward 3D reconstruction model. Additionally, the input view optimization is designed to optimize the corresponding viewpoints based on the user's input image, ensuring that the most important viewpoint is accurately tailored to the user's needs. Extensive evaluations demonstrate that our method achieves superior reconstruction results and robust generalization compared to prior works.

Text-to-image (T2I) models have achieved remarkable progress, yet they continue to struggle with complex prompts that require simultaneously handling multiple objects, relations, and attributes. Existing inference-time strategies, such as parallel sampling with verifiers or simply increasing denoising steps, can improve prompt alignment but remain inadequate for richly compositional settings where many constraints must be satisfied. Inspired by the success of chain-of-thought reasoning in large language models, we propose an iterative test-time strategy in which a T2I model progressively refines its generations across multiple steps, guided by feedback from a vision-language model as the critic in the loop. Our approach is simple, requires no external tools or priors, and can be flexibly applied to a wide range of image generators and vision-language models. Empirically, we demonstrate consistent gains on image generation across benchmarks: a 16.9% improvement in all-correct rate on ConceptMix (k=7), a 13.8% improvement on T2I-CompBench (3D-Spatial category) and a 12.5% improvement on Visual Jenga scene decomposition compared to compute-matched parallel sampling. Beyond quantitative gains, iterative refinement produces more faithful generations by decomposing complex prompts into sequential corrections, with human evaluators preferring our method 58.7% of the time over 41.3% for the parallel baseline. Together, these findings highlight iterative self-correction as a broadly applicable principle for compositional image generation. Results and visualizations are available at https://iterative-img-gen.github.io/

As a fundamental task in computational chemistry, retrosynthesis prediction aims to identify a set of reactants to synthesize a target molecule. Existing template-free approaches only consider the graph structures of the target molecule, which often cannot generalize well to rare reaction types and large molecules. Here, we propose T-Rex, a text-assisted retrosynthesis prediction approach that exploits pre-trained text language models, such as ChatGPT, to assist the generation of reactants. T-Rex first exploits ChatGPT to generate a description for the target molecule and rank candidate reaction centers based both the description and the molecular graph. It then re-ranks these candidates by querying the descriptions for each reactants and examines which group of reactants can best synthesize the target molecule. We observed that T-Rex substantially outperformed graph-based state-of-the-art approaches on two datasets, indicating the effectiveness of considering text information. We further found that T-Rex outperformed the variant that only use ChatGPT-based description without the re-ranking step, demonstrate how our framework outperformed a straightforward integration of ChatGPT and graph information. Collectively, we show that text generated by pre-trained language models can substantially improve retrosynthesis prediction, opening up new avenues for exploiting ChatGPT to advance computational chemistry. And the codes can be found at https://github.com/lauyikfung/T-Rex.

Weakly-Supervised Scene Graph Generation (WSSGG) research has recently emerged as an alternative to the fully-supervised approach that heavily relies on costly annotations. In this regard, studies on WSSGG have utilized image captions to obtain unlocalized triplets while primarily focusing on grounding the unlocalized triplets over image regions. However, they have overlooked the two issues involved in the triplet formation process from the captions: 1) Semantic over-simplification issue arises when extracting triplets from captions, where fine-grained predicates in captions are undesirably converted into coarse-grained predicates, resulting in a long-tailed predicate distribution, and 2) Low-density scene graph issue arises when aligning the triplets in the caption with entity/predicate classes of interest, where many triplets are discarded and not used in training, leading to insufficient supervision. To tackle the two issues, we propose a new approach, i.e., Large Language Model for weakly-supervised SGG (LLM4SGG), where we mitigate the two issues by leveraging the LLM's in-depth understanding of language and reasoning ability during the extraction of triplets from captions and alignment of entity/predicate classes with target data. To further engage the LLM in these processes, we adopt the idea of Chain-of-Thought and the in-context few-shot learning strategy. To validate the effectiveness of LLM4SGG, we conduct extensive experiments on Visual Genome and GQA datasets, showing significant improvements in both Recall@K and mean Recall@K compared to the state-of-the-art WSSGG methods. A further appeal is that LLM4SGG is data-efficient, enabling effective model training with a small amount of training images.

Retrosynthesis planning poses a formidable challenge in the organic chemical industry, particularly in pharmaceuticals. Single-step retrosynthesis prediction, a crucial step in the planning process, has witnessed a surge in interest in recent years due to advancements in AI for science. Various deep learning-based methods have been proposed for this task in recent years, incorporating diverse levels of additional chemical knowledge dependency. This paper introduces UAlign, a template-free graph-to-sequence pipeline for retrosynthesis prediction. By combining graph neural networks and Transformers, our method can more effectively leverage the inherent graph structure of molecules. Based on the fact that the majority of molecule structures remain unchanged during a chemical reaction, we propose a simple yet effective SMILES alignment technique to facilitate the reuse of unchanged structures for reactant generation. Extensive experiments show that our method substantially outperforms state-of-the-art template-free and semi-template-based approaches. Importantly, Our template-free method achieves effectiveness comparable to, or even surpasses, established powerful template-based methods. Scientific contribution: We present a novel graph-to-sequence template-free retrosynthesis prediction pipeline that overcomes the limitations of Transformer-based methods in molecular representation learning and insufficient utilization of chemical information. We propose an unsupervised learning mechanism for establishing product-atom correspondence with reactant SMILES tokens, achieving even better results than supervised SMILES alignment methods. Extensive experiments demonstrate that UAlign significantly outperforms state-of-the-art template-free methods and rivals or surpasses template-based approaches, with up to 5\% (top-5) and 5.4\% (top-10) increased accuracy over the strongest baseline.

Scene generation is crucial to many computer graphics applications. Recent advances in generative AI have streamlined sketch-to-image workflows, easing the workload for artists and designers in creating scene concept art. However, these methods often struggle for complex scenes with multiple detailed objects, sometimes missing small or uncommon instances. In this paper, we propose a Training-free Triplet Tuning for Sketch-to-Scene (T3-S2S) generation after reviewing the entire cross-attention mechanism. This scheme revitalizes the existing ControlNet model, enabling effective handling of multi-instance generations, involving prompt balance, characteristics prominence, and dense tuning. Specifically, this approach enhances keyword representation via the prompt balance module, reducing the risk of missing critical instances. It also includes a characteristics prominence module that highlights TopK indices in each channel, ensuring essential features are better represented based on token sketches. Additionally, it employs dense tuning to refine contour details in the attention map, compensating for instance-related regions. Experiments validate that our triplet tuning approach substantially improves the performance of existing sketch-to-image models. It consistently generates detailed, multi-instance 2D images, closely adhering to the input prompts and enhancing visual quality in complex multi-instance scenes. Code is available at https://github.com/chaos-sun/t3s2s.git.

Deep generative models have shown significant promise in generating valid 3D molecular structures, with the GEOM-Drugs dataset serving as a key benchmark. However, current evaluation protocols suffer from critical flaws, including incorrect valency definitions, bugs in bond order calculations, and reliance on force fields inconsistent with the reference data. In this work, we revisit GEOM-Drugs and propose a corrected evaluation framework: we identify and fix issues in data preprocessing, construct chemically accurate valency tables, and introduce a GFN2-xTB-based geometry and energy benchmark. We retrain and re-evaluate several leading models under this framework, providing updated performance metrics and practical recommendations for future benchmarking. Our results underscore the need for chemically rigorous evaluation practices in 3D molecular generation. Our recommended evaluation methods and GEOM-Drugs processing scripts are available at https://github.com/isayevlab/geom-drugs-3dgen-evaluation.

Retrosynthetic planning aims to devise a complete multi-step synthetic route from starting materials to a target molecule. Current strategies use a decoupled approach of single-step retrosynthesis models and search algorithms, taking only the product as the input to predict the reactants for each planning step and ignoring valuable context information along the synthetic route. In this work, we propose a novel framework that utilizes context information for improved retrosynthetic planning. We view synthetic routes as reaction graphs and propose to incorporate context through three principled steps: encode molecules into embeddings, aggregate information over routes, and readout to predict reactants. Our approach is the first attempt to utilize in-context learning for retrosynthesis prediction in retrosynthetic planning. The entire framework can be efficiently optimized in an end-to-end fashion and produce more practical and accurate predictions. Comprehensive experiments demonstrate that by fusing in the context information over routes, our model significantly improves the performance of retrosynthetic planning over baselines that are not context-aware, especially for long synthetic routes. Code is available at https://github.com/SongtaoLiu0823/FusionRetro.

Sparse keypoint matching is crucial for 3D vision tasks, yet current keypoint detectors often produce spatially inaccurate matches. Existing refinement methods mitigate this issue through alignment of matched keypoint locations, but they are typically detector-specific, requiring retraining for each keypoint detector. We introduce XRefine, a novel, detector-agnostic approach for sub-pixel keypoint refinement that operates solely on image patches centered at matched keypoints. Our cross-attention-based architecture learns to predict refined keypoint coordinates without relying on internal detector representations, enabling generalization across detectors. Furthermore, XRefine can be extended to handle multi-view feature tracks. Experiments on MegaDepth, KITTI, and ScanNet demonstrate that the approach consistently improves geometric estimation accuracy, achieving superior performance compared to existing refinement methods while maintaining runtime efficiency. Our code and trained models can be found at https://github.com/boschresearch/xrefine.

This paper proposes a novel self-supervised learning method for learning better representations with small batch sizes. Many self-supervised learning methods based on certain forms of the siamese network have emerged and received significant attention. However, these methods need to use large batch sizes to learn good representations and require heavy computational resources. We present a new triplet network combined with a triple-view loss to improve the performance of self-supervised representation learning with small batch sizes. Experimental results show that our method can drastically outperform state-of-the-art self-supervised learning methods on several datasets in small-batch cases. Our method provides a feasible solution for self-supervised learning with real-world high-resolution images that uses small batch sizes.

Graph neural networks are emerging as promising methods for modeling molecular graphs, in which nodes and edges correspond to atoms and chemical bonds, respectively. Recent studies show that when 3D molecular geometries, such as bond lengths and angles, are available, molecular property prediction tasks can be made more accurate. However, computing of 3D molecular geometries requires quantum calculations that are computationally prohibitive. For example, accurate calculation of 3D geometries of a small molecule requires hours of computing time using density functional theory (DFT). Here, we propose to predict the ground-state 3D geometries from molecular graphs using machine learning methods. To make this feasible, we develop a benchmark, known as Molecule3D, that includes a dataset with precise ground-state geometries of approximately 4 million molecules derived from DFT. We also provide a set of software tools for data processing, splitting, training, and evaluation, etc. Specifically, we propose to assess the error and validity of predicted geometries using four metrics. We implement two baseline methods that either predict the pairwise distance between atoms or atom coordinates in 3D space. Experimental results show that, compared with generating 3D geometries with RDKit, our method can achieve comparable prediction accuracy but with much smaller computational costs. Our Molecule3D is available as a module of the MoleculeX software library (https://github.com/divelab/MoleculeX).

We study the joint image of lines incident to points, meaning the set of image tuples obtained from fixed cameras observing a varying 3D point-line incidence. We prove a formula for the number of complex critical points of the triangulation problem that aims to compute a 3D point-line incidence from noisy images. Our formula works for an arbitrary number of images and measures the intrinsic difficulty of this triangulation. Additionally, we conduct numerical experiments using homotopy continuation methods, comparing different approaches of triangulation of such incidences. In our setup, exploiting the incidence relations gives both a faster point reconstruction and in three views more accurate.

In this paper, we present Gaussian Splatting based text-to-3D generation (GSGEN), a novel approach for generating high-quality 3D objects. Previous methods suffer from inaccurate geometry and limited fidelity due to the absence of 3D prior and proper representation. We leverage 3D Gaussian Splatting, a recent state-of-the-art representation, to address existing shortcomings by exploiting the explicit nature that enables the incorporation of 3D prior. Specifically, our method adopts a progressive optimization strategy, which includes a geometry optimization stage and an appearance refinement stage. In geometry optimization, a coarse representation is established under a 3D geometry prior along with the ordinary 2D SDS loss, ensuring a sensible and 3D-consistent rough shape. Subsequently, the obtained Gaussians undergo an iterative refinement to enrich details. In this stage, we increase the number of Gaussians by compactness-based densification to enhance continuity and improve fidelity. With these designs, our approach can generate 3D content with delicate details and more accurate geometry. Extensive evaluations demonstrate the effectiveness of our method, especially for capturing high-frequency components. Video results are provided at https://gsgen3d.github.io. Our code is available at https://github.com/gsgen3d/gsgen

In this note we establish a 1-to-1 correspondence between the class of generalized quadrangles with ovoids and the class of balanced incomplete block designs that posses a non-triangular local resolution system and have the appropriate parameters. We present a non-triangular local resolution system for a difference family BIBD construction of Sprott.

Scene graph generation (SGG) models have suffered from inherent problems regarding the benchmark datasets such as the long-tailed predicate distribution and missing annotation problems. In this work, we aim to alleviate the long-tailed problem of SGG by utilizing unannotated triplets. To this end, we introduce a Self-Training framework for SGG (ST-SGG) that assigns pseudo-labels for unannotated triplets based on which the SGG models are trained. While there has been significant progress in self-training for image recognition, designing a self-training framework for the SGG task is more challenging due to its inherent nature such as the semantic ambiguity and the long-tailed distribution of predicate classes. Hence, we propose a novel pseudo-labeling technique for SGG, called Class-specific Adaptive Thresholding with Momentum (CATM), which is a model-agnostic framework that can be applied to any existing SGG models. Furthermore, we devise a graph structure learner (GSL) that is beneficial when adopting our proposed self-training framework to the state-of-the-art message-passing neural network (MPNN)-based SGG models. Our extensive experiments verify the effectiveness of ST-SGG on various SGG models, particularly in enhancing the performance on fine-grained predicate classes.

We present PreF3R, Pose-Free Feed-forward 3D Reconstruction from an image sequence of variable length. Unlike previous approaches, PreF3R removes the need for camera calibration and reconstructs the 3D Gaussian field within a canonical coordinate frame directly from a sequence of unposed images, enabling efficient novel-view rendering. We leverage DUSt3R's ability for pair-wise 3D structure reconstruction, and extend it to sequential multi-view input via a spatial memory network, eliminating the need for optimization-based global alignment. Additionally, PreF3R incorporates a dense Gaussian parameter prediction head, which enables subsequent novel-view synthesis with differentiable rasterization. This allows supervising our model with the combination of photometric loss and pointmap regression loss, enhancing both photorealism and structural accuracy. Given a sequence of ordered images, PreF3R incrementally reconstructs the 3D Gaussian field at 20 FPS, therefore enabling real-time novel-view rendering. Empirical experiments demonstrate that PreF3R is an effective solution for the challenging task of pose-free feed-forward novel-view synthesis, while also exhibiting robust generalization to unseen scenes.

This paper demonstrates that language models are strong structure-based protein designers. We present LM-Design, a generic approach to reprogramming sequence-based protein language models (pLMs), that have learned massive sequential evolutionary knowledge from the universe of natural protein sequences, to acquire an immediate capability to design preferable protein sequences for given folds. We conduct a structural surgery on pLMs, where a lightweight structural adapter is implanted into pLMs and endows it with structural awareness. During inference, iterative refinement is performed to effectively optimize the generated protein sequences. Experiments show that LM-Design improves the state-of-the-art results by a large margin, leading to up to 4% to 12% accuracy gains in sequence recovery (e.g., 55.65%/56.63% on CATH 4.2/4.3 single-chain benchmarks, and >60% when designing protein complexes). We provide extensive and in-depth analyses, which verify that LM-Design can (1) indeed leverage both structural and sequential knowledge to accurately handle structurally non-deterministic regions, (2) benefit from scaling data and model size, and (3) generalize to other proteins (e.g., antibodies and de novo proteins)

We introduce meta-factorization, a theory that describes matrix decompositions as solutions of linear matrix equations: the projector and the reconstruction equation. Meta-factorization reconstructs known factorizations, reveals their internal structures, and allows for introducing modifications, as illustrated with SVD, QR, and UTV factorizations. The prospect of meta-factorization also provides insights into computational aspects of generalized matrix inverses and randomized linear algebra algorithms. The relations between the Moore-Penrose pseudoinverse, generalized Nystr\"{o}m method, and the CUR decomposition are revealed here as an illustration. Finally, meta-factorization offers hints on the structure of new factorizations and provides the potential of creating them.

The cascade of 2D geometric transformations were exploited to model relations between entities in a knowledge graph (KG), leading to an effective KG embedding (KGE) model, CompoundE. Furthermore, the rotation in the 3D space was proposed as a new KGE model, Rotate3D, by leveraging its non-commutative property. Inspired by CompoundE and Rotate3D, we leverage 3D compound geometric transformations, including translation, rotation, scaling, reflection, and shear and propose a family of KGE models, named CompoundE3D, in this work. CompoundE3D allows multiple design variants to match rich underlying characteristics of a KG. Since each variant has its own advantages on a subset of relations, an ensemble of multiple variants can yield superior performance. The effectiveness and flexibility of CompoundE3D are experimentally verified on four popular link prediction datasets.

In the 3-3-1 model with right-handed neutrinos, three triplets of scalars engender the correct sequence of symmetry breaking, SU(3)_C times SU(3)_L times U(1)_X rightarrow SU(3)_C times SU(2)_L times U(1)_Y rightarrow SU(3)_C times U(1)_{EM}, generating mass for all fermions, except neutrinos. Tiny neutrino masses may be achieved by adding one sextet of scalars to the original scalar content. As consequence, it emerges a very complex scalar sector, involving terms that violate lepton number explicitly, too. The main obstacle to the development of the phenomenology of such scenario is the knowledge of its spectrum of scalars since, now, there are 15 massive scalar particles on it. The proposal of this work is to do an exhaustive analysis of such scalar sector with lepton number being explicitly violated at low, electroweak and high energy scales by means of trilinear terms in the potential. The first case can be addressed analytically and, as a nice result, we have observed that the scalar content of such case is split into two categories: One belonging to the 331 energy scale and the other belonging to the EWSB energy scale, with the last recovering the well known THDM+triplet. For the other cases, the scalar sector can be addressed only numerically. Hence, we proposed a very general approach for the numerical study of the potential, avoiding simplifications that can make us reach conclusions without foundation. We show that, in the case of lepton number being explicitly violated at electroweak scale, it is possible to recover the same physics of the THDM+triplet, as the previous case. Among all the possibilities, we call the attention to one special case which generates the 3HDM+triplet scenario. For the last case, when lepton number is violated at high energy scale, the sextet become very massive and decouples from the original scalar content of the 3-3-1 model.

The large and chemically diverse GMTKN55 benchmark was used as a training set for parametrizing composite wave function thermochemistry protocols akin to G4(MP2)XK theory (Chan et al, JCTC 2019, 15, 4478-4484). Even after reparametrization, the GMTKN55 WTMAD2 (weighted mean absolute deviation, type 2) for G4(MP2)-XK is actually inferior to that of the best rung-4 DFT functional, wB97M-V. By increasing the basis set for the MP2 part to def2-QZVPPD, we were able to substantially improve performance at modest cost (if an RI-MP2 approximation is made), with WTMAD2 for this G4(MP2)-XK-D method now comparable to the better rung-5 functionals (albeit at greater cost). A three-tier approach with a scaled MP3/def2-TZVPP intermediate step, however, leads to a G4(MP3)-D method that is markedly superior to even the best double hybrids wB97M(2) and revDSD-PBEP86-D4. Evaluating the CCSD(T) component with a triple-zeta, rather than split-valence, basis set yields only a modest further improvement that is incommensurate with the drastic increase in computational cost. G4(MP3)-D and G4(MP2)- XK-D have about 40% better WTMAD2, at similar or lower computational cost, than their counterparts G4 and G4(MP2), respectively: detailed comparison reveals that the difference lies in larger molecules due to basis set incompleteness error. An E2/ {T,Q} extrapolation and a CCSD(T)/def2-TZVP step provided the G4-T method of high accuracy and with just three fitted parameters. Using KS orbitals in MP2 leads to the G4(MP3|KS)-D method, which entirely eliminates the CCSD(T) step and has no steps costlier than scaled MP3; this shows a path forward to further improvements in double-hybrid density functional methods. G4-T-DLPNO, a variant in which post-MP2 corrections are evaluated at the DLPNO- CCSD(T) level, achieves nearly the accuracy of G4-T but is applicable to much larger systems.

Despite the tremendous progress in neural radiance fields (NeRF), we still face a dilemma of the trade-off between quality and efficiency, e.g., MipNeRF presents fine-detailed and anti-aliased renderings but takes days for training, while Instant-ngp can accomplish the reconstruction in a few minutes but suffers from blurring or aliasing when rendering at various distances or resolutions due to ignoring the sampling area. To this end, we propose a novel Tri-Mip encoding that enables both instant reconstruction and anti-aliased high-fidelity rendering for neural radiance fields. The key is to factorize the pre-filtered 3D feature spaces in three orthogonal mipmaps. In this way, we can efficiently perform 3D area sampling by taking advantage of 2D pre-filtered feature maps, which significantly elevates the rendering quality without sacrificing efficiency. To cope with the novel Tri-Mip representation, we propose a cone-casting rendering technique to efficiently sample anti-aliased 3D features with the Tri-Mip encoding considering both pixel imaging and observing distance. Extensive experiments on both synthetic and real-world datasets demonstrate our method achieves state-of-the-art rendering quality and reconstruction speed while maintaining a compact representation that reduces 25% model size compared against Instant-ngp.

Machine Learning Force Fields (MLFFs) are a promising alternative to expensive ab initio quantum mechanical molecular simulations. Given the diversity of chemical spaces that are of interest and the cost of generating new data, it is important to understand how MLFFs generalize beyond their training distributions. In order to characterize and better understand distribution shifts in MLFFs, we conduct diagnostic experiments on chemical datasets, revealing common shifts that pose significant challenges, even for large foundation models trained on extensive data. Based on these observations, we hypothesize that current supervised training methods inadequately regularize MLFFs, resulting in overfitting and learning poor representations of out-of-distribution systems. We then propose two new methods as initial steps for mitigating distribution shifts for MLFFs. Our methods focus on test-time refinement strategies that incur minimal computational cost and do not use expensive ab initio reference labels. The first strategy, based on spectral graph theory, modifies the edges of test graphs to align with graph structures seen during training. Our second strategy improves representations for out-of-distribution systems at test-time by taking gradient steps using an auxiliary objective, such as a cheap physical prior. Our test-time refinement strategies significantly reduce errors on out-of-distribution systems, suggesting that MLFFs are capable of and can move towards modeling diverse chemical spaces, but are not being effectively trained to do so. Our experiments establish clear benchmarks for evaluating the generalization capabilities of the next generation of MLFFs. Our code is available at https://tkreiman.github.io/projects/mlff_distribution_shifts/.

Text-to-3D generation represents an exciting field that has seen rapid advancements, facilitating the transformation of textual descriptions into detailed 3D models. However, current progress often neglects the intricate high-order correlation of geometry and texture within 3D objects, leading to challenges such as over-smoothness, over-saturation and the Janus problem. In this work, we propose a method named ``3D Gaussian Generation via Hypergraph (Hyper-3DG)'', designed to capture the sophisticated high-order correlations present within 3D objects. Our framework is anchored by a well-established mainflow and an essential module, named ``Geometry and Texture Hypergraph Refiner (HGRefiner)''. This module not only refines the representation of 3D Gaussians but also accelerates the update process of these 3D Gaussians by conducting the Patch-3DGS Hypergraph Learning on both explicit attributes and latent visual features. Our framework allows for the production of finely generated 3D objects within a cohesive optimization, effectively circumventing degradation. Extensive experimentation has shown that our proposed method significantly enhances the quality of 3D generation while incurring no additional computational overhead for the underlying framework. (Project code: https://github.com/yjhboy/Hyper3DG)

Scene Graph Generation (SGG) aims to detect all the visual relation triplets <sub, pred, obj> in a given image. With the emergence of various advanced techniques for better utilizing both the intrinsic and extrinsic information in each relation triplet, SGG has achieved great progress over the recent years. However, due to the ubiquitous long-tailed predicate distributions, today's SGG models are still easily biased to the head predicates. Currently, the most prevalent debiasing solutions for SGG are re-balancing methods, e.g., changing the distributions of original training samples. In this paper, we argue that all existing re-balancing strategies fail to increase the diversity of the relation triplet features of each predicate, which is critical for robust SGG. To this end, we propose a novel Compositional Feature Augmentation (CFA) strategy, which is the first unbiased SGG work to mitigate the bias issue from the perspective of increasing the diversity of triplet features. Specifically, we first decompose each relation triplet feature into two components: intrinsic feature and extrinsic feature, which correspond to the intrinsic characteristics and extrinsic contexts of a relation triplet, respectively. Then, we design two different feature augmentation modules to enrich the feature diversity of original relation triplets by replacing or mixing up either their intrinsic or extrinsic features from other samples. Due to its model-agnostic nature, CFA can be seamlessly incorporated into various SGG frameworks. Extensive ablations have shown that CFA achieves a new state-of-the-art performance on the trade-off between different metrics.

Text-driven 3D scene generation techniques have made rapid progress in recent years. Their success is mainly attributed to using existing generative models to iteratively perform image warping and inpainting to generate 3D scenes. However, these methods heavily rely on the outputs of existing models, leading to error accumulation in geometry and appearance that prevent the models from being used in various scenarios (e.g., outdoor and unreal scenarios). To address this limitation, we generatively refine the newly generated local views by querying and aggregating global 3D information, and then progressively generate the 3D scene. Specifically, we employ a tri-plane features-based NeRF as a unified representation of the 3D scene to constrain global 3D consistency, and propose a generative refinement network to synthesize new contents with higher quality by exploiting the natural image prior from 2D diffusion model as well as the global 3D information of the current scene. Our extensive experiments demonstrate that, in comparison to previous methods, our approach supports wide variety of scene generation and arbitrary camera trajectories with improved visual quality and 3D consistency.

Although recent 3D-native generators have made great progress in synthesizing reliable geometry, they still fall short in achieving realistic appearances. A key obstacle lies in the lack of diverse and high-quality real-world 3D assets with rich texture details, since capturing such data is intrinsically difficult due to the diverse scales of scenes, non-rigid motions of objects, and the limited precision of 3D scanners. We introduce Photo3D, a framework for advancing photorealistic 3D generation, which is driven by the image data generated by the GPT-4o-Image model. Considering that the generated images can distort 3D structures due to their lack of multi-view consistency, we design a structure-aligned multi-view synthesis pipeline and construct a detail-enhanced multi-view dataset paired with 3D geometry. Building on it, we present a realistic detail enhancement scheme that leverages perceptual feature adaptation and semantic structure matching to enforce appearance consistency with realistic details while preserving the structural consistency with the 3D-native geometry. Our scheme is general to different 3D-native generators, and we present dedicated training strategies to facilitate the optimization of geometry-texture coupled and decoupled 3D-native generation paradigms. Experiments demonstrate that Photo3D generalizes well across diverse 3D-native generation paradigms and achieves state-of-the-art photorealistic 3D generation performance.

Networks of atom-centered coordination octahedra commonly occur in inorganic and hybrid solid-state materials. Characterizing their spatial arrangements and characteristics is crucial for relating structures to properties for many materials families. The traditional method using case-by-case inspection becomes prohibitive for discovering trends and similarities in large datasets. Here, we operationalize chemical intuition to automate the geometric parsing, quantification, and classification of coordination octahedral networks. We find axis-resolved tilting trends in ABO_{3} perovskite polymorphs, which assist in detecting oxidation state changes. Moreover, we develop a scale-invariant encoding scheme to represent these networks, which, combined with human-assisted unsupervised machine learning, allows us to taxonomize the inorganic framework polytypes in hybrid iodoplumbates (A_xPb_yI_z). Consequently, we uncover a violation of Pauling's third rule and the design principles underpinning their topological diversity. Our results offer a glimpse into the vast design space of atomic octahedral networks and inform high-throughput, targeted screening of specific structure types.

We present a vector-based method to balance chemical reactions. The algorithm builds candidates in a deterministic way, removes duplicates, and always prints coefficients in the lowest whole-number form. For redox cases, electrons and protons/hydroxide are treated explicitly, so both mass and charge are balanced. We also outline the basic principles of the vector formulation of stoichiometry, interpreting reactions as integer vectors in composition space, this geometric view supports compact visualizations of reagent-product interactions and helps surface distinct reaction families. The method enumerates valid balances for arbitrary user-specified species lists without special-case balancing rules or symbolic tricks, and it provides a clean foundation for developing new algorithmic variants (e.g., alternative objectives or constraints). On representative examples (neutralization, double displacement, decomposition, classical redox, small multicomponent sets) and a negative control, the method produced correct integer balances. When multiple balances exist, we report a canonical one - minimizing the total coefficient sum with a simple tie-breaker - without claiming global optimality beyond the solutions the search enumerates. The procedure applies per reaction and extends to reaction networks via consistent per-reaction application. We do not report runtimes, broader benchmarking and code/data release are planned.

We present a novel generative 3D modeling system, coined CraftsMan, which can generate high-fidelity 3D geometries with highly varied shapes, regular mesh topologies, and detailed surfaces, and, notably, allows for refining the geometry in an interactive manner. Despite the significant advancements in 3D generation, existing methods still struggle with lengthy optimization processes, irregular mesh topologies, noisy surfaces, and difficulties in accommodating user edits, consequently impeding their widespread adoption and implementation in 3D modeling software. Our work is inspired by the craftsman, who usually roughs out the holistic figure of the work first and elaborates the surface details subsequently. Specifically, we employ a 3D native diffusion model, which operates on latent space learned from latent set-based 3D representations, to generate coarse geometries with regular mesh topology in seconds. In particular, this process takes as input a text prompt or a reference image and leverages a powerful multi-view (MV) diffusion model to generate multiple views of the coarse geometry, which are fed into our MV-conditioned 3D diffusion model for generating the 3D geometry, significantly improving robustness and generalizability. Following that, a normal-based geometry refiner is used to significantly enhance the surface details. This refinement can be performed automatically, or interactively with user-supplied edits. Extensive experiments demonstrate that our method achieves high efficacy in producing superior-quality 3D assets compared to existing methods. HomePage: https://craftsman3d.github.io/, Code: https://github.com/wyysf-98/CraftsMan

Progress in computer-aided synthesis planning (CASP) is obscured by the lack of standardized evaluation infrastructure and the reliance on metrics that prioritize topological completion over chemical validity. We introduce RetroCast, a unified evaluation suite that standardizes heterogeneous model outputs into a common schema to enable statistically rigorous, apples-to-apples comparison. The framework includes a reproducible benchmarking pipeline with stratified sampling and bootstrapped confidence intervals, accompanied by SynthArena, an interactive platform for qualitative route inspection. We utilize this infrastructure to evaluate leading search-based and sequence-based algorithms on a new suite of standardized benchmarks. Our analysis reveals a divergence between "solvability" (stock-termination rate) and route quality; high solvability scores often mask chemical invalidity or fail to correlate with the reproduction of experimental ground truths. Furthermore, we identify a "complexity cliff" in which search-based methods, despite high solvability rates, exhibit a sharp performance decay in reconstructing long-range synthetic plans compared to sequence-based approaches. We release the full framework, benchmark definitions, and a standardized database of model predictions to support transparent and reproducible development in the field.

A fundamental problem in computational chemistry is to find a set of reactants to synthesize a target molecule, a.k.a. retrosynthesis prediction. Existing state-of-the-art methods rely on matching the target molecule with a large set of reaction templates, which are very computationally expensive and also suffer from the problem of coverage. In this paper, we propose a novel template-free approach called G2Gs by transforming a target molecular graph into a set of reactant molecular graphs. G2Gs first splits the target molecular graph into a set of synthons by identifying the reaction centers, and then translates the synthons to the final reactant graphs via a variational graph translation framework. Experimental results show that G2Gs significantly outperforms existing template-free approaches by up to 63% in terms of the top-1 accuracy and achieves a performance close to that of state-of-the-art template based approaches, but does not require domain knowledge and is much more scalable.

Object appearances change dramatically with pose variations. This creates a challenge for embedding schemes that seek to map instances with the same object ID to locations that are as close as possible. This issue becomes significantly heightened in complex computer vision tasks such as re-identification(reID). In this paper, we suggest that these dramatic appearance changes are indications that an object ID is composed of multiple natural groups, and it is counterproductive to forcefully map instances from different groups to a common location. This leads us to introduce Relation Preserving Triplet Mining (RPTM), a feature-matching guided triplet mining scheme, that ensures that triplets will respect the natural subgroupings within an object ID. We use this triplet mining mechanism to establish a pose-aware, well-conditioned triplet loss by implicitly enforcing view consistency. This allows a single network to be trained with fixed parameters across datasets while providing state-of-the-art results. Code is available at https://github.com/adhirajghosh/RPTM_reid.

We present DreamPolisher, a novel Gaussian Splatting based method with geometric guidance, tailored to learn cross-view consistency and intricate detail from textual descriptions. While recent progress on text-to-3D generation methods have been promising, prevailing methods often fail to ensure view-consistency and textural richness. This problem becomes particularly noticeable for methods that work with text input alone. To address this, we propose a two-stage Gaussian Splatting based approach that enforces geometric consistency among views. Initially, a coarse 3D generation undergoes refinement via geometric optimization. Subsequently, we use a ControlNet driven refiner coupled with the geometric consistency term to improve both texture fidelity and overall consistency of the generated 3D asset. Empirical evaluations across diverse textual prompts spanning various object categories demonstrate the efficacy of DreamPolisher in generating consistent and realistic 3D objects, aligning closely with the semantics of the textual instructions.

The design of novel protein structures remains a challenge in protein engineering for applications across biomedicine and chemistry. In this line of work, a diffusion model over rigid bodies in 3D (referred to as frames) has shown success in generating novel, functional protein backbones that have not been observed in nature. However, there exists no principled methodological framework for diffusion on SE(3), the space of orientation preserving rigid motions in R3, that operates on frames and confers the group invariance. We address these shortcomings by developing theoretical foundations of SE(3) invariant diffusion models on multiple frames followed by a novel framework, FrameDiff, for learning the SE(3) equivariant score over multiple frames. We apply FrameDiff on monomer backbone generation and find it can generate designable monomers up to 500 amino acids without relying on a pretrained protein structure prediction network that has been integral to previous methods. We find our samples are capable of generalizing beyond any known protein structure.

Instruction-based garment editing enables precise image modifications via natural language, with broad applications in fashion design and customization. Unlike general editing tasks, it requires understanding garment-specific semantics and attribute dependencies. However, progress is limited by the scarcity of high-quality instruction-image pairs, as manual annotation is costly and hard to scale. While MLLMs have shown promise in automated data synthesis, their application to garment editing is constrained by imprecise instruction modeling and a lack of fashion-specific supervisory signals. To address these challenges, we present an automated pipeline for constructing a garment editing dataset. We first define six editing instruction categories aligned with real-world fashion workflows to guide the generation of balanced and diverse instruction-image triplets. Second, we introduce Fashion Edit Score, a semantic-aware evaluation metric that captures semantic dependencies between garment attributes and provides reliable supervision during construction. Using this pipeline, we construct a total of 52,257 candidate triplets and retain 20,596 high-quality triplets to build EditGarment, the first instruction-based dataset tailored to standalone garment editing. The project page is https://yindq99.github.io/EditGarment-project/.

Generative 3D reconstruction shows strong potential in incomplete observations. While sparse-view and single-image reconstruction are well-researched, partial observation remains underexplored. In this context, dense views are accessible only from a specific angular range, with other perspectives remaining inaccessible. This task presents two main challenges: (i) limited View Range: observations confined to a narrow angular scope prevent effective traditional interpolation techniques that require evenly distributed perspectives. (ii) inconsistent Generation: views created for invisible regions often lack coherence with both visible regions and each other, compromising reconstruction consistency. To address these challenges, we propose \method, a novel training-free approach that integrates the local dense observations and multi-source priors for reconstruction. Our method introduces a fusion-based strategy to effectively align these priors in DDIM sampling, thereby generating multi-view consistent images to supervise invisible views. We further design an iterative refinement strategy, which uses the geometric structures of the object to enhance reconstruction quality. Extensive experiments on multiple datasets show the superiority of our method over SOTAs, especially in invisible regions.

Modern 3D generation methods can rapidly create shapes from sparse or single views, but their outputs often lack geometric detail due to computational constraints. We present DetailGen3D, a generative approach specifically designed to enhance these generated 3D shapes. Our key insight is to model the coarse-to-fine transformation directly through data-dependent flows in latent space, avoiding the computational overhead of large-scale 3D generative models. We introduce a token matching strategy that ensures accurate spatial correspondence during refinement, enabling local detail synthesis while preserving global structure. By carefully designing our training data to match the characteristics of synthesized coarse shapes, our method can effectively enhance shapes produced by various 3D generation and reconstruction approaches, from single-view to sparse multi-view inputs. Extensive experiments demonstrate that DetailGen3D achieves high-fidelity geometric detail synthesis while maintaining efficiency in training.

Modern 3D generation methods can rapidly create shapes from sparse or single views, but their outputs often lack geometric detail due to computational constraints. We present DetailGen3D, a generative approach specifically designed to enhance these generated 3D shapes. Our key insight is to model the coarse-to-fine transformation directly through data-dependent flows in latent space, avoiding the computational overhead of large-scale 3D generative models. We introduce a token matching strategy that ensures accurate spatial correspondence during refinement, enabling local detail synthesis while preserving global structure. By carefully designing our training data to match the characteristics of synthesized coarse shapes, our method can effectively enhance shapes produced by various 3D generation and reconstruction approaches, from single-view to sparse multi-view inputs. Extensive experiments demonstrate that DetailGen3D achieves high-fidelity geometric detail synthesis while maintaining efficiency in training.

Retrosynthesis, which aims to find a route to synthesize a target molecule from commercially available starting materials, is a critical task in drug discovery and materials design. Recently, the combination of ML-based single-step reaction predictors with multi-step planners has led to promising results. However, the single-step predictors are mostly trained offline to optimize the single-step accuracy, without considering complete routes. Here, we leverage reinforcement learning (RL) to improve the single-step predictor, by using a tree-shaped MDP to optimize complete routes. Specifically, we propose a novel online training algorithm, called Planning with Dual Value Networks (PDVN), which alternates between the planning phase and updating phase. In PDVN, we construct two separate value networks to predict the synthesizability and cost of molecules, respectively. To maintain the single-step accuracy, we design a two-branch network structure for the single-step predictor. On the widely-used USPTO dataset, our PDVN algorithm improves the search success rate of existing multi-step planners (e.g., increasing the success rate from 85.79% to 98.95% for Retro*, and reducing the number of model calls by half while solving 99.47% molecules for RetroGraph). Additionally, PDVN helps find shorter synthesis routes (e.g., reducing the average route length from 5.76 to 4.83 for Retro*, and from 5.63 to 4.78 for RetroGraph).

Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their widespread adoption in the biomolecular domain has been limited by a lack of either systematic performance benchmarks or a unified toolkit for interacting with molecular data. To address this, we present ATOM3D, a collection of both novel and existing benchmark datasets spanning several key classes of biomolecules. We implement several classes of three-dimensional molecular learning methods for each of these tasks and show that they consistently improve performance relative to methods based on one- and two-dimensional representations. The specific choice of architecture proves to be critical for performance, with three-dimensional convolutional networks excelling at tasks involving complex geometries, graph networks performing well on systems requiring detailed positional information, and the more recently developed equivariant networks showing significant promise. Our results indicate that many molecular problems stand to gain from three-dimensional molecular learning, and that there is potential for improvement on many tasks which remain underexplored. To lower the barrier to entry and facilitate further developments in the field, we also provide a comprehensive suite of tools for dataset processing, model training, and evaluation in our open-source atom3d Python package. All datasets are available for download from https://www.atom3d.ai .

Photometric loss and pseudo-label-based self-training are two widely used methods for training stereo networks on unlabeled data. However, they both struggle to provide accurate supervision in occluded regions. The former lacks valid correspondences, while the latter's pseudo labels are often unreliable. To overcome these limitations, we present S^3, a simple yet effective framework based on multi-baseline geometry consistency. Unlike conventional self-training where teacher and student share identical stereo pairs, S^3 assigns them different target images, introducing natural visibility asymmetry. Regions occluded in the student's view often remain visible and matchable to the teacher, enabling reliable pseudo labels even in regions where photometric supervision fails. The teacher's disparities are rescaled to align with the student's baseline and used to guide student learning. An occlusion-aware weighting strategy is further proposed to mitigate unreliable supervision in teacher-occluded regions and to encourage the student to learn robust occlusion completion. To support training, we construct MBS20K, a multi-baseline stereo dataset synthesized using the CARLA simulator. Extensive experiments demonstrate that S^3 provides effective supervision in both occluded and non-occluded regions, achieves strong generalization performance, and surpasses previous state-of-the-art methods on the KITTI 2015 and 2012 benchmarks.

In deep metric learning, the Triplet Loss has emerged as a popular method to learn many computer vision and natural language processing tasks such as facial recognition, object detection, and visual-semantic embeddings. One issue that plagues the Triplet Loss is network collapse, an undesirable phenomenon where the network projects the embeddings of all data onto a single point. Researchers predominately solve this problem by using triplet mining strategies. While hard negative mining is the most effective of these strategies, existing formulations lack strong theoretical justification for their empirical success. In this paper, we utilize the mathematical theory of isometric approximation to show an equivalence between the Triplet Loss sampled by hard negative mining and an optimization problem that minimizes a Hausdorff-like distance between the neural network and its ideal counterpart function. This provides the theoretical justifications for hard negative mining's empirical efficacy. In addition, our novel application of the isometric approximation theorem provides the groundwork for future forms of hard negative mining that avoid network collapse. Our theory can also be extended to analyze other Euclidean space-based metric learning methods like Ladder Loss or Contrastive Learning.

Generating molecules that satisfy precise numeric constraints over multiple physicochemical properties is critical and challenging. Although large language models (LLMs) are expressive, they struggle with precise multi-objective control and numeric reasoning without external structure and feedback. We introduce M olGen, a fragment-level, retrieval-augmented, two-stage framework for molecule generation under multi-property constraints. Stage I : Prototype generation: a multi-agent reasoner performs retrieval-anchored, fragment-level edits to produce a candidate near the feasible region. Stage II : RL-based fine-grained optimization: a fragment-level optimizer trained with Group Relative Policy Optimization (GRPO) applies one- or multi-hop refinements to explicitly minimize the property errors toward our target while regulating edit complexity and deviation from the prototype. A large, automatically curated dataset with reasoning chains of fragment edits and measured property deltas underpins both stages, enabling deterministic, reproducible supervision and controllable multi-hop reasoning. Unlike prior work, our framework better reasons about molecules by leveraging fragments and supports controllable refinement toward numeric targets. Experiments on generation under two sets of property constraints (QED, LogP, Molecular Weight and HOMO, LUMO) show consistent gains in validity and precise satisfaction of multi-property targets, outperforming strong LLMs and graph-based algorithms.

When manipulating three-dimensional data, it is possible to ensure that rotational and translational symmetries are respected by applying so-called SE(3)-equivariant models. Protein structure prediction is a prominent example of a task which displays these symmetries. Recent work in this area has successfully made use of an SE(3)-equivariant model, applying an iterative SE(3)-equivariant attention mechanism. Motivated by this application, we implement an iterative version of the SE(3)-Transformer, an SE(3)-equivariant attention-based model for graph data. We address the additional complications which arise when applying the SE(3)-Transformer in an iterative fashion, compare the iterative and single-pass versions on a toy problem, and consider why an iterative model may be beneficial in some problem settings. We make the code for our implementation available to the community.

Obtaining the desired effect of drugs is highly dependent on their molecular geometries. Thus, the current prevailing paradigm focuses on 3D point-cloud atom representations, utilizing graph neural network (GNN) parametrizations, with rotational symmetries baked in via E(3) invariant layers. We prove that such models must necessarily disregard chirality, a geometric property of the molecules that cannot be superimposed on their mirror image by rotation and translation. Chirality plays a key role in determining drug safety and potency. To address this glaring issue, we introduce a novel field-based representation, proposing reference rotations that replace rotational symmetry constraints. The proposed model captures all molecular geometries including chirality, while still achieving highly competitive performance with E(3)-based methods across standard benchmarking metrics.

Lensless imaging offers a significant opportunity to develop ultra-compact cameras by removing the conventional bulky lens system. However, without a focusing element, the sensor's output is no longer a direct image but a complex multiplexed scene representation. Traditional methods have attempted to address this challenge by employing learnable inversions and refinement models, but these methods are primarily designed for 2D reconstruction and do not generalize well to 3D reconstruction. We introduce GANESH, a novel framework designed to enable simultaneous refinement and novel view synthesis from multi-view lensless images. Unlike existing methods that require scene-specific training, our approach supports on-the-fly inference without retraining on each scene. Moreover, our framework allows us to tune our model to specific scenes, enhancing the rendering and refinement quality. To facilitate research in this area, we also present the first multi-view lensless dataset, LenslessScenes. Extensive experiments demonstrate that our method outperforms current approaches in reconstruction accuracy and refinement quality. Code and video results are available at https://rakesh-123-cryp.github.io/Rakesh.github.io/

A well-known pitfall of molecular generative models is that they are not guaranteed to generate synthesizable molecules. There have been considerable attempts to address this problem, but given the exponentially large combinatorial space of synthesizable molecules, existing methods have shown limited coverage of the space and poor molecular optimization performance. To tackle these problems, we introduce ReaSyn, a generative framework for synthesizable projection where the model explores the neighborhood of given molecules in the synthesizable space by generating pathways that result in synthesizable analogs. To fully utilize the chemical knowledge contained in the synthetic pathways, we propose a novel perspective that views synthetic pathways akin to reasoning paths in large language models (LLMs). Specifically, inspired by chain-of-thought (CoT) reasoning in LLMs, we introduce the chain-of-reaction (CoR) notation that explicitly states reactants, reaction types, and intermediate products for each step in a pathway. With the CoR notation, ReaSyn can get dense supervision in every reaction step to explicitly learn chemical reaction rules during supervised training and perform step-by-step reasoning. In addition, to further enhance the reasoning capability of ReaSyn, we propose reinforcement learning (RL)-based finetuning and goal-directed test-time compute scaling tailored for synthesizable projection. ReaSyn achieves the highest reconstruction rate and pathway diversity in synthesizable molecule reconstruction and the highest optimization performance in synthesizable goal-directed molecular optimization, and significantly outperforms previous synthesizable projection methods in synthesizable hit expansion. These results highlight ReaSyn's superior ability to navigate combinatorially-large synthesizable chemical space.

Antibody design is an essential yet challenging task in various domains like therapeutics and biology. There are two major defects in current learning-based methods: 1) tackling only a certain subtask of the whole antibody design pipeline, making them suboptimal or resource-intensive. 2) omitting either the framework regions or side chains, thus incapable of capturing the full-atom geometry. To address these pitfalls, we propose dynamic Multi-channel Equivariant grAph Network (dyMEAN), an end-to-end full-atom model for E(3)-equivariant antibody design given the epitope and the incomplete sequence of the antibody. Specifically, we first explore structural initialization as a knowledgeable guess of the antibody structure and then propose shadow paratope to bridge the epitope-antibody connections. Both 1D sequences and 3D structures are updated via an adaptive multi-channel equivariant encoder that is able to process protein residues of variable sizes when considering full atoms. Finally, the updated antibody is docked to the epitope via the alignment of the shadow paratope. Experiments on epitope-binding CDR-H3 design, complex structure prediction, and affinity optimization demonstrate the superiority of our end-to-end framework and full-atom modeling.

In this report, we introduce UltraShape 1.0, a scalable 3D diffusion framework for high-fidelity 3D geometry generation. The proposed approach adopts a two-stage generation pipeline: a coarse global structure is first synthesized and then refined to produce detailed, high-quality geometry. To support reliable 3D generation, we develop a comprehensive data processing pipeline that includes a novel watertight processing method and high-quality data filtering. This pipeline improves the geometric quality of publicly available 3D datasets by removing low-quality samples, filling holes, and thickening thin structures, while preserving fine-grained geometric details. To enable fine-grained geometry refinement, we decouple spatial localization from geometric detail synthesis in the diffusion process. We achieve this by performing voxel-based refinement at fixed spatial locations, where voxel queries derived from coarse geometry provide explicit positional anchors encoded via RoPE, allowing the diffusion model to focus on synthesizing local geometric details within a reduced, structured solution space. Our model is trained exclusively on publicly available 3D datasets, achieving strong geometric quality despite limited training resources. Extensive evaluations demonstrate that UltraShape 1.0 performs competitively with existing open-source methods in both data processing quality and geometry generation. All code and trained models will be released to support future research.

We consider molecule generation in 3D space using language models (LMs), which requires discrete tokenization of 3D molecular geometries. Although tokenization of molecular graphs exists, that for 3D geometries is largely unexplored. Here, we attempt to bridge this gap by proposing the Geo2Seq, which converts molecular geometries into SE(3)-invariant 1D discrete sequences. Geo2Seq consists of canonical labeling and invariant spherical representation steps, which together maintain geometric and atomic fidelity in a format conducive to LMs. Our experiments show that, when coupled with Geo2Seq, various LMs excel in molecular geometry generation, especially in controlled generation tasks.

Molecular docking is a key computational tool utilized to predict the binding conformations of small molecules to protein targets, which is fundamental in the design of novel drugs. Despite recent advancements in geometric deep learning-based approaches leading to improvements in blind docking efficiency, these methods have encountered notable challenges, such as limited generalization performance on unseen proteins, the inability to concurrently address the settings of blind docking and site-specific docking, and the frequent occurrence of physical implausibilities such as inter-molecular steric clash. In this study, we introduce DeltaDock, a robust and versatile framework designed for efficient molecular docking to overcome these challenges. DeltaDock operates in a two-step process: rapid initial complex structures sampling followed by multi-scale iterative refinement of the initial structures. In the initial stage, to sample accurate structures with high efficiency, we develop a ligand-dependent binding site prediction model founded on large protein models and graph neural networks. This model is then paired with GPU-accelerated sampling algorithms. The sampled structures are updated using a multi-scale iterative refinement module that captures both protein-ligand atom-atom interactions and residue-atom interactions in the following stage. Distinct from previous geometric deep learning methods that are conditioned on the blind docking setting, DeltaDock demonstrates superior performance in both blind docking and site-specific docking settings. Comprehensive experimental results reveal that DeltaDock consistently surpasses baseline methods in terms of docking accuracy. Furthermore, it displays remarkable generalization capabilities and proficiency for predicting physically valid structures, thereby attesting to its robustness and reliability in various scenarios.

Few-shot learning is a challenging area of research that aims to learn new concepts with only a few labeled samples of data. Recent works based on metric-learning approaches leverage the meta-learning approach, which is encompassed by episodic tasks that make use a support (training) and query set (test) with the objective of learning a similarity comparison metric between those sets. Due to the lack of data, the learning process of the embedding network becomes an important part of the few-shot task. Previous works have addressed this problem using metric learning approaches, but the properties of the underlying latent space and the separability of the difference classes on it was not entirely enforced. In this work, we propose two different loss functions which consider the importance of the embedding vectors by looking at the intra-class and inter-class distance between the few data. The first loss function is the Proto-Triplet Loss, which is based on the original triplet loss with the modifications needed to better work on few-shot scenarios. The second loss function, which we dub ICNN loss is based on an inter and intra class nearest neighbors score, which help us to assess the quality of embeddings obtained from the trained network. Our results, obtained from a extensive experimental setup show a significant improvement in accuracy in the miniImagenNet benchmark compared to other metric-based few-shot learning methods by a margin of 2%, demonstrating the capability of these loss functions to allow the network to generalize better to previously unseen classes. In our experiments, we demonstrate competitive generalization capabilities to other domains, such as the Caltech CUB, Dogs and Cars datasets compared with the state of the art.

We propose an unsupervised model for instruction-based image editing that eliminates the need for ground-truth edited images during training. Existing supervised methods depend on datasets containing triplets of input image, edited image, and edit instruction. These are generated by either existing editing methods or human-annotations, which introduce biases and limit their generalization ability. Our method addresses these challenges by introducing a novel editing mechanism called Cycle Edit Consistency (CEC), which applies forward and backward edits in one training step and enforces consistency in image and attention spaces. This allows us to bypass the need for ground-truth edited images and unlock training for the first time on datasets comprising either real image-caption pairs or image-caption-edit triplets. We empirically show that our unsupervised technique performs better across a broader range of edits with high fidelity and precision. By eliminating the need for pre-existing datasets of triplets, reducing biases associated with supervised methods, and proposing CEC, our work represents a significant advancement in unblocking scaling of instruction-based image editing.

We reobtain and often refine prior criteria due to Kaplansky, McGovern, Roitman, Shchedryk, Wiegand, and Zabavsky--Bilavska and obtain new criteria for a Hermite ring to be an EDR. We mention three criteria: (1) a Hermite ring R is an EDR iff for all pairs (a,c)in R^2, the product homomorphism U(R/Rac)times Ubigl(R/Rc(1-a)bigr)to U(R/Rc) between groups of units is surjective; (2) a reduced Hermite ring R is an EDR iff it is a pre-Schreier ring and for each ain R, every zero determinant unimodular 2times 2 matrix with entries in R/Ra lifts to a zero determinant matrix with entries in R; (3) a Bézout domain R is an EDD iff for all triples (a,b,c)in R^3 there exists a unimodular pair (e,f)in R^2 such that (a,e) and (be+af,1-a-bc) are unimodular pairs. We use these criteria to show that each Bézout ring R that is an (SU)_2 ring (as introduced by Lorenzini) such that for each nonzero ain R there exists no nontrivial self-dual projective R/Ra-module of rank 1 generated by 2 elements (e.g., all its elements are squares), is an EDR.

We present a two-stage text-to-3D generation system, namely 3DTopia, which generates high-quality general 3D assets within 5 minutes using hybrid diffusion priors. The first stage samples from a 3D diffusion prior directly learned from 3D data. Specifically, it is powered by a text-conditioned tri-plane latent diffusion model, which quickly generates coarse 3D samples for fast prototyping. The second stage utilizes 2D diffusion priors to further refine the texture of coarse 3D models from the first stage. The refinement consists of both latent and pixel space optimization for high-quality texture generation. To facilitate the training of the proposed system, we clean and caption the largest open-source 3D dataset, Objaverse, by combining the power of vision language models and large language models. Experiment results are reported qualitatively and quantitatively to show the performance of the proposed system. Our codes and models are available at https://github.com/3DTopia/3DTopia

Recent works on 3D reconstruction from posed images have demonstrated that direct inference of scene-level 3D geometry without test-time optimization is feasible using deep neural networks, showing remarkable promise and high efficiency. However, the reconstructed geometry, typically represented as a 3D truncated signed distance function (TSDF), is often coarse without fine geometric details. To address this problem, we propose three effective solutions for improving the fidelity of inference-based 3D reconstructions. We first present a resolution-agnostic TSDF supervision strategy to provide the network with a more accurate learning signal during training, avoiding the pitfalls of TSDF interpolation seen in previous work. We then introduce a depth guidance strategy using multi-view depth estimates to enhance the scene representation and recover more accurate surfaces. Finally, we develop a novel architecture for the final layers of the network, conditioning the output TSDF prediction on high-resolution image features in addition to coarse voxel features, enabling sharper reconstruction of fine details. Our method, FineRecon, produces smooth and highly accurate reconstructions, showing significant improvements across multiple depth and 3D reconstruction metrics.

With the rapid evolution of the Text-to-Image (T2I) model in recent years, their unsatisfactory generation result has become a challenge. However, uniformly refining AI-Generated Images (AIGIs) of different qualities not only limited optimization capabilities for low-quality AIGIs but also brought negative optimization to high-quality AIGIs. To address this issue, a quality-award refiner named Q-Refine is proposed. Based on the preference of the Human Visual System (HVS), Q-Refine uses the Image Quality Assessment (IQA) metric to guide the refining process for the first time, and modify images of different qualities through three adaptive pipelines. Experimental shows that for mainstream T2I models, Q-Refine can perform effective optimization to AIGIs of different qualities. It can be a general refiner to optimize AIGIs from both fidelity and aesthetic quality levels, thus expanding the application of the T2I generation models.

Triplet networks are widely used models that are characterized by good performance in classification and retrieval tasks. In this work we propose to train a triplet network by putting it as the discriminator in Generative Adversarial Nets (GANs). We make use of the good capability of representation learning of the discriminator to increase the predictive quality of the model. We evaluated our approach on Cifar10 and MNIST datasets and observed significant improvement on the classification performance using the simple k-nn method.

We propose a novel approach for 3D mesh reconstruction from multi-view images. Our method takes inspiration from large reconstruction models like LRM that use a transformer-based triplane generator and a Neural Radiance Field (NeRF) model trained on multi-view images. However, in our method, we introduce several important modifications that allow us to significantly enhance 3D reconstruction quality. First of all, we examine the original LRM architecture and find several shortcomings. Subsequently, we introduce respective modifications to the LRM architecture, which lead to improved multi-view image representation and more computationally efficient training. Second, in order to improve geometry reconstruction and enable supervision at full image resolution, we extract meshes from the NeRF field in a differentiable manner and fine-tune the NeRF model through mesh rendering. These modifications allow us to achieve state-of-the-art performance on both 2D and 3D evaluation metrics, such as a PSNR of 28.67 on Google Scanned Objects (GSO) dataset. Despite these superior results, our feed-forward model still struggles to reconstruct complex textures, such as text and portraits on assets. To address this, we introduce a lightweight per-instance texture refinement procedure. This procedure fine-tunes the triplane representation and the NeRF color estimation model on the mesh surface using the input multi-view images in just 4 seconds. This refinement improves the PSNR to 29.79 and achieves faithful reconstruction of complex textures, such as text. Additionally, our approach enables various downstream applications, including text- or image-to-3D generation.

Absolute Pose Regression (APR) methods use deep neural networks to directly regress camera poses from RGB images. However, the predominant APR architectures only rely on 2D operations during inference, resulting in limited accuracy of pose estimation due to the lack of 3D geometry constraints or priors. In this work, we propose a test-time refinement pipeline that leverages implicit geometric constraints using a robust feature field to enhance the ability of APR methods to use 3D information during inference. We also introduce a novel Neural Feature Synthesizer (NeFeS) model, which encodes 3D geometric features during training and directly renders dense novel view features at test time to refine APR methods. To enhance the robustness of our model, we introduce a feature fusion module and a progressive training strategy. Our proposed method achieves state-of-the-art single-image APR accuracy on indoor and outdoor datasets.

Highly accurate biomolecular structure prediction is a key component of developing biomolecular foundation models, and one of the most critical aspects of building foundation models is identifying the recipes for scaling the model. In this work, we present SeedFold, a folding model that successfully scales up the model capacity. Our contributions are threefold: first, we identify an effective width-scaling strategy for the Pairformer to increase representation capacity; second, we introduce a novel linear triangular attention that reduces computational complexity to enable efficient scaling; finally, we construct a large-scale distillation dataset to substantially enlarge the training set. Experiments on FoldBench show that SeedFold outperforms AlphaFold3 on most protein-related tasks.

Existing research addresses scene graph generation (SGG) -- a critical technology for scene understanding in images -- from a detection perspective, i.e., objects are detected using bounding boxes followed by prediction of their pairwise relationships. We argue that such a paradigm causes several problems that impede the progress of the field. For instance, bounding box-based labels in current datasets usually contain redundant classes like hairs, and leave out background information that is crucial to the understanding of context. In this work, we introduce panoptic scene graph generation (PSG), a new problem task that requires the model to generate a more comprehensive scene graph representation based on panoptic segmentations rather than rigid bounding boxes. A high-quality PSG dataset, which contains 49k well-annotated overlapping images from COCO and Visual Genome, is created for the community to keep track of its progress. For benchmarking, we build four two-stage baselines, which are modified from classic methods in SGG, and two one-stage baselines called PSGTR and PSGFormer, which are based on the efficient Transformer-based detector, i.e., DETR. While PSGTR uses a set of queries to directly learn triplets, PSGFormer separately models the objects and relations in the form of queries from two Transformer decoders, followed by a prompting-like relation-object matching mechanism. In the end, we share insights on open challenges and future directions.

In the past few years, the field of computer vision has gone through a revolution fueled mainly by the advent of large datasets and the adoption of deep convolutional neural networks for end-to-end learning. The person re-identification subfield is no exception to this. Unfortunately, a prevailing belief in the community seems to be that the triplet loss is inferior to using surrogate losses (classification, verification) followed by a separate metric learning step. We show that, for models trained from scratch as well as pretrained ones, using a variant of the triplet loss to perform end-to-end deep metric learning outperforms most other published methods by a large margin.

This paper proposes a new method for accurate and robust 6D pose estimation of novel objects, named GS2Pose. By introducing 3D Gaussian splatting, GS2Pose can utilize the reconstruction results without requiring a high-quality CAD model, which means it only requires segmented RGBD images as input. Specifically, GS2Pose employs a two-stage structure consisting of coarse estimation followed by refined estimation. In the coarse stage, a lightweight U-Net network with a polarization attention mechanism, called Pose-Net, is designed. By using the 3DGS model for supervised training, Pose-Net can generate NOCS images to compute a coarse pose. In the refinement stage, GS2Pose formulates a pose regression algorithm following the idea of reprojection or Bundle Adjustment (BA), referred to as GS-Refiner. By leveraging Lie algebra to extend 3DGS, GS-Refiner obtains a pose-differentiable rendering pipeline that refines the coarse pose by comparing the input images with the rendered images. GS-Refiner also selectively updates parameters in the 3DGS model to achieve environmental adaptation, thereby enhancing the algorithm's robustness and flexibility to illuminative variation, occlusion, and other challenging disruptive factors. GS2Pose was evaluated through experiments conducted on the LineMod dataset, where it was compared with similar algorithms, yielding highly competitive results. The code for GS2Pose will soon be released on GitHub.

AlphaFold has transformed protein structure prediction, but emerging applications such as virtual ligand screening, proteome-wide folding, and de novo binder design demand predictions at a massive scale, where runtime and memory costs become prohibitive. A major bottleneck lies in the Pairformer backbone of AlphaFold3-style models, which relies on computationally expensive triangular primitives-especially triangle attention-for pairwise reasoning. We introduce Pairmixer, a streamlined alternative that eliminates triangle attention while preserving higher-order geometric reasoning capabilities that are critical for structure prediction. Pairmixer substantially improves computational efficiency, matching state-of-the-art structure predictors across folding and docking benchmarks, delivering up to 4x faster inference on long sequences while reducing training cost by 34%. Its efficiency alleviates the computational burden of downstream applications such as modeling large protein complexes, high-throughput ligand and binder screening, and hallucination-based design. Within BoltzDesign, for example, Pairmixer delivers over 2x faster sampling and scales to sequences ~30% longer than the memory limits of Pairformer.

For the large and chemically diverse GMTKN55 benchmark suite, we have studied the performance of density-corrected density functional theory (HF-DFT), compared to self-consistent DFT, for several pure and hybrid GGA and meta-GGA exchange-correlation (XC) functionals (PBE, BLYP, TPSS, SCAN) as a function of the percentage of HF exchange in the hybrid. The D4 empirical dispersion correction has been added throughout. For subsets dominated by dynamical correlation -- particularly noncovalent interaction subsets -- HF-DFT is highly beneficial, particularly at low HF exchange percentages. For subsets with significant static correlation (i.e., where a Hartree-Fock determinant is not a good zero-order wavefunction), HF-DFT may do more harm than good. While the self-consistent series show optima at or near 37.5% (i.e., 3/8) for all four XC functionals -- consistent with Grimme's proposal of the PBE38 functional -- HF-BnLYP-D4, HF-PBEn-D4, and HF-TPSSn-D4 all exhibit minima nearer 25% (i.e., 1/4). Intriguingly, for HF-SCANn-D4, the minimum is near 10%, but the weighted mean absolute error (WTMAD2) for GMTKN55 is only barely lower than that of HF-SCAN-D4 (i.e., where the post-HF step is a pure meta-GGA). The latter becomes an attractive option, only slightly more costly than pure Hartree-Fock, and devoid of adjustable parameters other than the three in the dispersion correction. Moreover, its WTMAD2 is only surpassed by the highly empirical M06-2X and by the combinatorically optimized empirical range-separated hybrids wB97X-V and wB97M-V.

Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule. Each step in multi-step retrosynthesis planning requires accurate prediction of possible precursor molecules given the target molecule and confidence estimates to guide heuristic search algorithms. We model single-step retrosynthesis planning as a distribution learning problem in a discrete state space. First, we introduce the Markov Bridge Model, a generative framework aimed to approximate the dependency between two intractable discrete distributions accessible via a finite sample of coupled data points. Our framework is based on the concept of a Markov bridge, a Markov process pinned at its endpoints. Unlike diffusion-based methods, our Markov Bridge Model does not need a tractable noise distribution as a sampling proxy and directly operates on the input product molecules as samples from the intractable prior distribution. We then address the retrosynthesis planning problem with our novel framework and introduce RetroBridge, a template-free retrosynthesis modeling approach that achieves state-of-the-art results on standard evaluation benchmarks.

Rigorous performance evaluation is essential for developing robust algorithms for high-throughput computational chemistry. Traditional benchmarking, however, often struggles to account for system-specific variability, making it difficult to form actionable conclusions. We present a Bayesian hierarchical modeling framework that rigorously quantifies performance metrics and their uncertainty, enabling a nuanced comparison of algorithmic strategies. We apply this framework to analyze the Dimer method, comparing Conjugate Gradient (CG) and L-BFGS rotation optimizers, with and without the removal of external rotations, across a benchmark of 500 molecular systems. Our analysis confirms that CG offers higher overall robustness than L-BFGS in this context. While the theoretically-motivated removal of external rotations led to higher computational cost (>40% more energy and force calls) for most systems in this set, our models also reveal a subtle interplay, hinting that this feature may improve the reliability of the L-BFGS optimizer. Rather than identifying a single superior method, our findings support the design of adaptive "chain of methods" workflows. This work showcases how a robust statistical paradigm can move beyond simple performance rankings to inform the intelligent, context-dependent application of computational chemistry methods.

We study the problem of extrapolative controlled generation, i.e., generating sequences with attribute values beyond the range seen in training. This task is of significant importance in automated design, especially drug discovery, where the goal is to design novel proteins that are better (e.g., more stable) than existing sequences. Thus, by definition, the target sequences and their attribute values are out of the training distribution, posing challenges to existing methods that aim to directly generate the target sequence. Instead, in this work, we propose Iterative Controlled Extrapolation (ICE) which iteratively makes local edits to a sequence to enable extrapolation. We train the model on synthetically generated sequence pairs that demonstrate small improvement in the attribute value. Results on one natural language task (sentiment analysis) and two protein engineering tasks (ACE2 stability and AAV fitness) show that ICE considerably outperforms state-of-the-art approaches despite its simplicity. Our code and models are available at: https://github.com/vishakhpk/iter-extrapolation.

Multimodal Large Language Models (MLLMs) demonstrate robust zero-shot capabilities across diverse vision-language tasks after training on mega-scale datasets. However, dense prediction tasks, such as semantic segmentation and keypoint detection, pose significant challenges for MLLMs when represented solely as text outputs. Simultaneously, current MLLMs utilizing latent embeddings for visual task decoding generally demonstrate limited adaptability to both multi-task learning and multi-granularity scenarios. In this work, we present REF-VLM, an end-to-end framework for unified training of various visual decoding tasks. To address complex visual decoding scenarios, we introduce the Triplet-Based Referring Paradigm (TRP), which explicitly decouples three critical dimensions in visual decoding tasks through a triplet structure: concepts, decoding types, and targets. TRP employs symbolic delimiters to enforce structured representation learning, enhancing the parsability and interpretability of model outputs. Additionally, we construct Visual-Task Instruction Following Dataset (VTInstruct), a large-scale multi-task dataset containing over 100 million multimodal dialogue samples across 25 task types. Beyond text inputs and outputs, VT-Instruct incorporates various visual prompts such as point, box, scribble, and mask, and generates outputs composed of text and visual units like box, keypoint, depth and mask. The combination of different visual prompts and visual units generates a wide variety of task types, expanding the applicability of REF-VLM significantly. Both qualitative and quantitative experiments demonstrate that our REF-VLM outperforms other MLLMs across a variety of standard benchmarks. The code, dataset, and demo available at https://github.com/MacavityT/REF-VLM.

We propose a new view synthesis method via synthesizing a 3D neural field from both single or few-view input images. To address the ill-posed nature of the image-to-3D generation problem, we devise a two-stage method that involves a reconstruction model and a diffusion model for view synthesis. Our reconstruction model first lifts one or more input images to the 3D space from a volume as the coarse-scale 3D representation followed by a tri-plane as the fine-scale 3D representation. To mitigate the ambiguity in occluded regions, our diffusion model then hallucinates missing details in the rendered images from tri-planes. We then introduce a new progressive refinement technique that iteratively applies the reconstruction and diffusion model to gradually synthesize novel views, boosting the overall quality of the 3D representations and their rendering. Empirical evaluation demonstrates the superiority of our method over state-of-the-art methods on the synthetic SRN-Car dataset, the in-the-wild CO3D dataset, and large-scale Objaverse dataset while achieving both sampling efficacy and multi-view consistency.

High-quality training triplets (instruction, original image, edited image) are essential for instruction-based image editing. Predominant training datasets (e.g., InsPix2Pix) are created using text-to-image generative models (e.g., Stable Diffusion, DALL-E) which are not trained for image editing. Accordingly, these datasets suffer from inaccurate instruction following, poor detail preserving, and generation artifacts. In this paper, we propose to address the training data quality issue with multi-perspective reward data instead of refining the ground-truth image quality. 1) we first design a quantitative metric system based on best-in-class LVLM (Large Vision Language Model), i.e., GPT-4o in our case, to evaluate the generation quality from 3 perspectives, namely, instruction following, detail preserving, and generation quality. For each perspective, we collected quantitative score in 0sim 5 and text descriptive feedback on the specific failure points in ground-truth edited images, resulting in a high-quality editing reward dataset, i.e., RewardEdit20K. 2) We further proposed a novel training framework to seamlessly integrate the metric output, regarded as multi-reward, into editing models to learn from the imperfect training triplets. During training, the reward scores and text descriptions are encoded as embeddings and fed into both the latent space and the U-Net of the editing models as auxiliary conditions. During inference, we set these additional conditions to the highest score with no text description for failure points, to aim at the best generation outcome. Experiments indicate that our multi-reward conditioned model outperforms its no-reward counterpart on two popular editing pipelines, i.e., InsPix2Pix and SmartEdit. The code and dataset will be released.

Reference-guided image generation has progressed rapidly, yet current diffusion models still struggle to preserve fine-grained visual details when refining a generated image using a reference. This limitation arises because VAE-based latent compression inherently discards subtle texture information, causing identity- and attribute-specific cues to vanish. Moreover, post-editing approaches that amplify local details based on existing methods often produce results inconsistent with the original image in terms of lighting, texture, or shape. To address this, we introduce , a detail-aware refinement framework that performs two consecutive stages of reference-driven correction to enhance pixel-level consistency. We first adapt a single-image diffusion editor by fine-tuning it to jointly ingest the draft image and the reference image, enabling globally coherent refinement while maintaining structural fidelity. We then apply reinforcement learning to further strengthen localized editing capability, explicitly optimizing for detail accuracy and semantic consistency. Extensive experiments demonstrate that significantly improves reference alignment and fine-grained detail preservation, producing faithful and visually coherent edits that surpass both open-source and commercial models on challenging reference-guided restoration benchmarks.

Recent advances in synthetic methods enable designing subunits that self-assemble into structures with well-defined sizes and architectures, but yields are frequently suppressed by the formation of off-target metastable structures. Increasing the complexity (number of distinct inter-subunit interaction types) can inhibit off-target structures, but leads to slower kinetics and higher synthesis costs. Here, we use icosahedral shells formed of programmable triangular subunits as a model system, and identify design principles that produce the highest target yield at the lowest complexity. We use a symmetry-based construction to create a range of design complexities, starting from the maximal symmetry Caspar-Klug assembly up to the fully addressable, zero-symmetry assembly. Kinetic Monte Carlo simulations reveal that the most prominent defects leading to off-target assemblies are a class of disclinations. We derive symmetry-based rules for identifying the optimal (lowest-complexity, highest-symmetry) design that inhibits these disclinations, leading to robust, high-fidelity assembly of targets with arbitrarily large sizes. Optimal complexity varies non-monotonically with target size, with `magic' sizes appearing for high-symmetry designs in which symmetry axes do not intersect vertices of the triangular net. The optimal designs at magic sizes require 12 times fewer inequivalent interaction-types than the (minimal symmetry) fully addressable construction.

Generative image models can produce convincingly real images, with plausible shapes, textures, layouts and lighting. However, one domain in which they perform notably poorly is in the synthesis of transparent objects, which exhibit refraction, reflection, absorption and scattering. Refraction is a particular challenge, because refracted pixel rays often intersect with surfaces observed in other parts of the image, providing a constraint on the color. It is clear from inspection that generative models have not distilled the laws of optics sufficiently well to accurately render refractive objects. In this work, we consider the problem of generating images with accurate refraction, given a text prompt. We synchronize the pixels within the object's boundary with those outside by warping and merging the pixels using Snell's Law of Refraction, at each step of the generation trajectory. For those surfaces that are not directly observed in the image, but are visible via refraction or reflection, we recover their appearance by synchronizing the image with a second generated image -- a panorama centered at the object -- using the same warping and merging procedure. We demonstrate that our approach generates much more optically-plausible images that respect the physical constraints.

Instruction-based video editing allows effective and interactive editing of videos using only instructions without extra inputs such as masks or attributes. However, collecting high-quality training triplets (source video, edited video, instruction) is a challenging task. Existing datasets mostly consist of low-resolution, short duration, and limited amount of source videos with unsatisfactory editing quality, limiting the performance of trained editing models. In this work, we present a high-quality Instruction-based Video Editing dataset with 1M triplets, namely InsViE-1M. We first curate high-resolution and high-quality source videos and images, then design an effective editing-filtering pipeline to construct high-quality editing triplets for model training. For a source video, we generate multiple edited samples of its first frame with different intensities of classifier-free guidance, which are automatically filtered by GPT-4o with carefully crafted guidelines. The edited first frame is propagated to subsequent frames to produce the edited video, followed by another round of filtering for frame quality and motion evaluation. We also generate and filter a variety of video editing triplets from high-quality images. With the InsViE-1M dataset, we propose a multi-stage learning strategy to train our InsViE model, progressively enhancing its instruction following and editing ability. Extensive experiments demonstrate the advantages of our InsViE-1M dataset and the trained model over state-of-the-art works. Codes are available at InsViE.

Neural Radiance Fields and 3D Gaussian Splatting have advanced novel view synthesis, yet still rely on dense inputs and often degrade at extrapolated views. Recent approaches leverage generative models, such as diffusion models, to provide additional supervision, but face a trade-off between generalization and fidelity: fine-tuning diffusion models for artifact removal improves fidelity but risks overfitting, while fine-tuning-free methods preserve generalization but often yield lower fidelity. We introduce FreeFix, a fine-tuning-free approach that pushes the boundary of this trade-off by enhancing extrapolated rendering with pretrained image diffusion models. We present an interleaved 2D-3D refinement strategy, showing that image diffusion models can be leveraged for consistent refinement without relying on costly video diffusion models. Furthermore, we take a closer look at the guidance signal for 2D refinement and propose a per-pixel confidence mask to identify uncertain regions for targeted improvement. Experiments across multiple datasets show that FreeFix improves multi-frame consistency and achieves performance comparable to or surpassing fine-tuning-based methods, while retaining strong generalization ability.

Antibodies comprise the most versatile class of binding molecules, with numerous applications in biomedicine. Computational design of antibodies involves generating novel and diverse sequences, while maintaining structural consistency. Unique to antibodies, designing the complementarity-determining region (CDR), which determines the antigen binding affinity and specificity, creates its own unique challenges. Recent deep learning models have shown impressive results, however the limited number of known antibody sequence/structure pairs frequently leads to degraded performance, particularly lacking diversity in the generated sequences. In our work we address this challenge by leveraging Model Reprogramming (MR), which repurposes pretrained models on a source language to adapt to the tasks that are in a different language and have scarce data - where it may be difficult to train a high-performing model from scratch or effectively fine-tune an existing pre-trained model on the specific task. Specifically, we introduce ReprogBert in which a pretrained English language model is repurposed for protein sequence infilling - thus considers cross-language adaptation using less data. Results on antibody design benchmarks show that our model on low-resourced antibody sequence dataset provides highly diverse CDR sequences, up to more than a two-fold increase of diversity over the baselines, without losing structural integrity and naturalness. The generated sequences also demonstrate enhanced antigen binding specificity and virus neutralization ability. Code is available at https://github.com/IBM/ReprogBERT

Recent advancements in the text-to-3D task leverage finetuned text-to-image diffusion models to generate multi-view images, followed by NeRF reconstruction. Yet, existing supervised finetuned (SFT) diffusion models still suffer from multi-view inconsistency and the resulting NeRF artifacts. Although training longer with SFT improves consistency, it also causes distribution shift, which reduces diversity and realistic details. We argue that the SFT of multi-view diffusion models resembles the instruction finetuning stage of the LLM alignment pipeline and can benefit from RL finetuning (RLFT) methods. Essentially, RLFT methods optimize models beyond their SFT data distribution by using their own outputs, effectively mitigating distribution shift. To this end, we introduce Carve3D, a RLFT method coupled with the Multi-view Reconstruction Consistency (MRC) metric, to improve the consistency of multi-view diffusion models. To compute MRC on a set of multi-view images, we compare them with their corresponding renderings of the reconstructed NeRF at the same viewpoints. We validate the robustness of MRC with extensive experiments conducted under controlled inconsistency levels. We enhance the base RLFT algorithm to stabilize the training process, reduce distribution shift, and identify scaling laws. Through qualitative and quantitative experiments, along with a user study, we demonstrate Carve3D's improved multi-view consistency, the resulting superior NeRF reconstruction quality, and minimal distribution shift compared to longer SFT. Project webpage: https://desaixie.github.io/carve-3d.

We consider a contrastive learning approach to knowledge graph embedding (KGE) via InfoNCE. For KGE, efficient learning relies on augmenting the training data with negative triples. However, most KGE works overlook the bias from generating the negative triples-false negative triples (factual triples missing from the knowledge graph). We argue that the generation of high-quality (i.e., hard) negative triples might lead to an increase in false negative triples. To mitigate the impact of false negative triples during the generation of hard negative triples, we propose the Hardness and Structure-aware (HaSa) contrastive KGE method, which alleviates the effect of false negative triples while generating the hard negative triples. Experiments show that HaSa improves the performance of InfoNCE-based KGE approaches and achieves state-of-the-art results in several metrics for WN18RR datasets and competitive results for FB15k-237 datasets compared to both classic and pre-trained LM-based KGE methods.

We present 3DRegNet, a novel deep learning architecture for the registration of 3D scans. Given a set of 3D point correspondences, we build a deep neural network to address the following two challenges: (i) classification of the point correspondences into inliers/outliers, and (ii) regression of the motion parameters that align the scans into a common reference frame. With regard to regression, we present two alternative approaches: (i) a Deep Neural Network (DNN) registration and (ii) a Procrustes approach using SVD to estimate the transformation. Our correspondence-based approach achieves a higher speedup compared to competing baselines. We further propose the use of a refinement network, which consists of a smaller 3DRegNet as a refinement to improve the accuracy of the registration. Extensive experiments on two challenging datasets demonstrate that we outperform other methods and achieve state-of-the-art results. The code is available.

Chemical reaction prediction, involving forward synthesis and retrosynthesis prediction, is a fundamental problem in organic synthesis. A popular computational paradigm formulates synthesis prediction as a sequence-to-sequence translation problem, where the typical SMILES is adopted for molecule representations. However, the general-purpose SMILES neglects the characteristics of chemical reactions, where the molecular graph topology is largely unaltered from reactants to products, resulting in the suboptimal performance of SMILES if straightforwardly applied. In this article, we propose the root-aligned SMILES (R-SMILES), which specifies a tightly aligned one-to-one mapping between the product and the reactant SMILES for more efficient synthesis prediction. Due to the strict one-to-one mapping and reduced edit distance, the computational model is largely relieved from learning the complex syntax and dedicated to learning the chemical knowledge for reactions. We compare the proposed R-SMILES with various state-of-the-art baselines and show that it significantly outperforms them all, demonstrating the superiority of the proposed method.

Despite the availability of large-scale 3D datasets and advancements in 3D generative models, the complexity and uneven quality of 3D geometry and texture data continue to hinder the performance of 3D generation techniques. In most existing approaches, 3D geometry and texture are generated in separate stages using different models and non-unified representations, frequently leading to unsatisfactory coherence between geometry and texture. To address these challenges, we propose a novel framework for joint generation of 3D geometry and texture. Specifically, we focus in generate a versatile 2.5D representations that can be seamlessly transformed between 2D and 3D. Our approach begins by integrating multiview RGB, normal, and coordinate images into a unified representation, termed as 2.5D latents. Next, we adapt pre-trained 2D foundation models for high-fidelity 2.5D generation, utilizing both text and image conditions. Finally, we introduce a lightweight 2.5D-to-3D refiner-decoder framework that efficiently generates detailed 3D representations from 2.5D images. Extensive experiments demonstrate that our model not only excels in generating high-quality 3D objects with coherent structure and color from text and image inputs but also significantly outperforms existing methods in geometry-conditioned texture generation.

Despite recent progress in 3D-LLMs, they remain limited in accurately grounding language to visual and spatial elements in 3D environments. This limitation stems in part from training data that focuses on language reasoning rather than spatial understanding due to scarce 3D resources, leaving inherent grounding biases unresolved. To address this, we propose 3D scene editing as a key mechanism to generate precise visual counterfactuals that mitigate these biases through fine-grained spatial manipulation, without requiring costly scene reconstruction or large-scale 3D data collection. Furthermore, to make these edits targeted and directly address the specific weaknesses of the model, we introduce DEER-3D, an error-driven framework following a structured "Decompose, Diagnostic Evaluation, Edit, and Re-train" workflow, rather than broadly or randomly augmenting data as in conventional approaches. Specifically, upon identifying a grounding failure of the 3D-LLM, our framework first diagnoses the exact predicate-level error (e.g., attribute or spatial relation). It then executes minimal, predicate-aligned 3D scene edits, such as recoloring or repositioning, to produce targeted counterfactual supervision for iterative model fine-tuning, significantly enhancing grounding accuracy. We evaluate our editing pipeline across multiple benchmarks for 3D grounding and scene understanding tasks, consistently demonstrating improvements across all evaluated datasets through iterative refinement. DEER-3D underscores the effectiveness of targeted, error-driven scene editing in bridging linguistic reasoning capabilities with spatial grounding in 3D LLMs.

Existing works in single-image human reconstruction suffer from weak generalizability due to insufficient training data or 3D inconsistencies for a lack of comprehensive multi-view knowledge. In this paper, we introduce MagicMan, a human-specific multi-view diffusion model designed to generate high-quality novel view images from a single reference image. As its core, we leverage a pre-trained 2D diffusion model as the generative prior for generalizability, with the parametric SMPL-X model as the 3D body prior to promote 3D awareness. To tackle the critical challenge of maintaining consistency while achieving dense multi-view generation for improved 3D human reconstruction, we first introduce hybrid multi-view attention to facilitate both efficient and thorough information interchange across different views. Additionally, we present a geometry-aware dual branch to perform concurrent generation in both RGB and normal domains, further enhancing consistency via geometry cues. Last but not least, to address ill-shaped issues arising from inaccurate SMPL-X estimation that conflicts with the reference image, we propose a novel iterative refinement strategy, which progressively optimizes SMPL-X accuracy while enhancing the quality and consistency of the generated multi-views. Extensive experimental results demonstrate that our method significantly outperforms existing approaches in both novel view synthesis and subsequent 3D human reconstruction tasks.

Transition state (TS) structures define the critical geometries and energy barriers underlying chemical reactivity, yet their fleeting nature renders them experimentally elusive and drives the reliance on costly, high-throughput density functional theory (DFT) calculations. Here, we introduce TS-GEN, a conditional flow-matching generative model that maps samples from a simple Gaussian prior directly to transition-state saddle-point geometries in a single, deterministic pass. By embedding both reactant and product conformations as conditioning information, TS-GEN learns to transport latent noise to true TS structures via an optimal-transport path, effectively replacing the iterative optimization common in nudged-elastic band or string-method algorithms. TS-GEN delivers unprecedented accuracy, achieving a root-mean-square deviation of 0.004 mathring{A} (vs. 0.103 mathring{A} for prior state-of-the-art) and a mean barrier-height error of 1.019 {rm kcal/mol} (vs. 2.864 {rm kcal/mol}), while requiring only 0.06 {rm s} GPU time per inference. Over 87% of generated TSs meet chemical-accuracy criteria (<1.58 {rm kcal/mol} error), substantially outpacing existing methods. TS-GEN also exhibits strong transferability to out-of-distribution reactions from a larger database. By uniting sub-angstrom precision, sub-second speed, and broad applicability, TS-GEN will be highly useful for high-throughput exploration of complex reaction networks, paving the way to the exploration of novel chemical reaction mechanisms.

Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been rapidly applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to advance the field of chemistry remains unclear. In this paper,we establish a comprehensive benchmark containing 8 practical chemistry tasks, including 1) name prediction, 2) property prediction, 3) yield prediction, 4) reaction prediction, 5) retrosynthesis (prediction of reactants from products), 6)text-based molecule design, 7) molecule captioning, and 8) reagent selection. Our analysis draws on widely recognized datasets including BBBP, Tox21, PubChem, USPTO, and ChEBI, facilitating a broad exploration of the capacities of LLMs within the context of practical chemistry. Three GPT models (GPT-4, GPT-3.5,and Davinci-003) are evaluated for each chemistry task in zero-shot and few-shot in-context learning settings with carefully selected demonstration examples and specially crafted prompts. The key results of our investigation are 1) GPT-4 outperforms the other two models among the three evaluated; 2) GPT models exhibit less competitive performance in tasks demanding precise understanding of molecular SMILES representation, such as reaction prediction and retrosynthesis;3) GPT models demonstrate strong capabilities in text-related explanation tasks such as molecule captioning; and 4) GPT models exhibit comparable or better performance to classical machine learning models when applied to chemical problems that can be transformed into classification or ranking tasks, such as property prediction, and yield prediction.

Synthesizability remains a critical bottleneck in generative molecular design. While recent advances have addressed synthesizability in 2D graphs, extending these constraints to 3D for geometry-based conditional generation remains largely unexplored. In this work, we present SynCoGen (Synthesizable Co-Generation), a single framework that combines simultaneous masked graph diffusion and flow matching for synthesizable 3D molecule generation. SynCoGen samples from the joint distribution of molecular building blocks, chemical reactions, and atomic coordinates. To train the model, we curated SynSpace, a dataset family containing over 1.2M synthesis-aware building block graphs and 7.5M conformers. SynCoGen achieves state-of-the-art performance in unconditional small molecule graph and conformer co-generation. For protein ligand generation in drug discovery, the amortized model delivers superior performance in both molecular linker design and pharmacophore-conditioned generation across diverse targets without relying on any scoring functions. Overall, this multimodal non-autoregressive formulation represents a foundation for a range of molecular design applications, including analog expansion, lead optimization, and direct de novo design.

Creating controllable, photorealistic, and geometrically detailed digital doubles of real humans solely from video data is a key challenge in Computer Graphics and Vision, especially when real-time performance is required. Recent methods attach a neural radiance field (NeRF) to an articulated structure, e.g., a body model or a skeleton, to map points into a pose canonical space while conditioning the NeRF on the skeletal pose. These approaches typically parameterize the neural field with a multi-layer perceptron (MLP) leading to a slow runtime. To address this drawback, we propose TriHuman a novel human-tailored, deformable, and efficient tri-plane representation, which achieves real-time performance, state-of-the-art pose-controllable geometry synthesis as well as photorealistic rendering quality. At the core, we non-rigidly warp global ray samples into our undeformed tri-plane texture space, which effectively addresses the problem of global points being mapped to the same tri-plane locations. We then show how such a tri-plane feature representation can be conditioned on the skeletal motion to account for dynamic appearance and geometry changes. Our results demonstrate a clear step towards higher quality in terms of geometry and appearance modeling of humans as well as runtime performance.

We consider the task of predicting Hamiltonian matrices to accelerate electronic structure calculations, which plays an important role in physics, chemistry, and materials science. Motivated by the inherent relationship between the off-diagonal blocks of the Hamiltonian matrix and the SO(2) local frame, we propose a novel and efficient network, called QHNetV2, that achieves global SO(3) equivariance without the costly SO(3) Clebsch-Gordan tensor products. This is achieved by introducing a set of new efficient and powerful SO(2)-equivariant operations and performing all off-diagonal feature updates and message passing within SO(2) local frames, thereby eliminating the need of SO(3) tensor products. Moreover, a continuous SO(2) tensor product is performed within the SO(2) local frame at each node to fuse node features, mimicking the symmetric contraction operation. Extensive experiments on the large QH9 and MD17 datasets demonstrate that our model achieves superior performance across a wide range of molecular structures and trajectories, highlighting its strong generalization capability. The proposed SO(2) operations on SO(2) local frames offer a promising direction for scalable and symmetry-aware learning of electronic structures. Our code will be released as part of the AIRS library https://github.com/divelab/AIRS.

Scene extrapolation -- the idea of generating novel views by flying into a given image -- is a promising, yet challenging task. For each predicted frame, a joint inpainting and 3D refinement problem has to be solved, which is ill posed and includes a high level of ambiguity. Moreover, training data for long-range scenes is difficult to obtain and usually lacks sufficient views to infer accurate camera poses. We introduce DiffDreamer, an unsupervised framework capable of synthesizing novel views depicting a long camera trajectory while training solely on internet-collected images of nature scenes. Utilizing the stochastic nature of the guided denoising steps, we train the diffusion models to refine projected RGBD images but condition the denoising steps on multiple past and future frames for inference. We demonstrate that image-conditioned diffusion models can effectively perform long-range scene extrapolation while preserving consistency significantly better than prior GAN-based methods. DiffDreamer is a powerful and efficient solution for scene extrapolation, producing impressive results despite limited supervision. Project page: https://primecai.github.io/diffdreamer.