polyGen: A Learning Framework for Atomic-level Polymer Structure Generation

Synthetic polymeric materials underpin fundamental technologies in the energy, electronics, consumer goods, and medical sectors, yet their development still suffers from prolonged design timelines. Although polymer informatics tools have supported speedup, polymer simulation protocols continue to face significant challenges: on-demand generation of realistic 3D atomic structures that respect the conformational diversity of polymer structures. Generative algorithms for 3D structures of inorganic crystals, bio-polymers, and small molecules exist, but have not addressed synthetic polymers. In this work, we introduce polyGen, the first latent diffusion model designed specifically to generate realistic polymer structures from minimal inputs such as the repeat unit chemistry alone, leveraging a molecular encoding that captures polymer connectivity throughout the architecture. Due to a scarce dataset of only 3855 DFT-optimized polymer structures, we augment our training with DFT-optimized molecular structures, showing improvement in joint learning between similar chemical structures. We also establish structure matching criteria to benchmark our approach on this novel problem. polyGen effectively generates diverse conformations of both linear chains and complex branched structures, though its performance decreases when handling repeat units with a high atom count. Given these initial results, polyGen represents a paradigm shift in atomic-level structure generation for polymer science-the first proof-of-concept for predicting realistic atomic-level polymer conformations while accounting for their intrinsic structural flexibility.

Locate 3D: Real-World Object Localization via Self-Supervised Learning in 3D

We present LOCATE 3D, a model for localizing objects in 3D scenes from referring expressions like "the small coffee table between the sofa and the lamp." LOCATE 3D sets a new state-of-the-art on standard referential grounding benchmarks and showcases robust generalization capabilities. Notably, LOCATE 3D operates directly on sensor observation streams (posed RGB-D frames), enabling real-world deployment on robots and AR devices. Key to our approach is 3D-JEPA, a novel self-supervised learning (SSL) algorithm applicable to sensor point clouds. It takes as input a 3D pointcloud featurized using 2D foundation models (CLIP, DINO). Subsequently, masked prediction in latent space is employed as a pretext task to aid the self-supervised learning of contextualized pointcloud features. Once trained, the 3D-JEPA encoder is finetuned alongside a language-conditioned decoder to jointly predict 3D masks and bounding boxes. Additionally, we introduce LOCATE 3D DATASET, a new dataset for 3D referential grounding, spanning multiple capture setups with over 130K annotations. This enables a systematic study of generalization capabilities as well as a stronger model.

Unifying 2D and 3D Vision-Language Understanding

Progress in 3D vision-language learning has been hindered by the scarcity of large-scale 3D datasets. We introduce UniVLG, a unified architecture for 2D and 3D vision-language understanding that bridges the gap between existing 2D-centric models and the rich 3D sensory data available in embodied systems. Our approach initializes most model weights from pre-trained 2D models and trains on both 2D and 3D vision-language data. We propose a novel language-conditioned mask decoder shared across 2D and 3D modalities to ground objects effectively in both RGB and RGB-D images, outperforming box-based approaches. To further reduce the domain gap between 2D and 3D, we incorporate 2D-to-3D lifting strategies, enabling UniVLG to utilize 2D data to enhance 3D performance. With these innovations, our model achieves state-of-the-art performance across multiple 3D vision-language grounding tasks, demonstrating the potential of transferring advances from 2D vision-language learning to the data-constrained 3D domain. Furthermore, co-training on both 2D and 3D data enhances performance across modalities without sacrificing 2D capabilities. By removing the reliance on 3D mesh reconstruction and ground-truth object proposals, UniVLG sets a new standard for realistic, embodied-aligned evaluation. Code and additional visualizations are available at $\href{https://univlg.github.io}{univlg.github.io}$.

LIFT-GS: Cross-Scene Render-Supervised Distillation for 3D Language Grounding

Our approach to training 3D vision-language understanding models is to train a feedforward model that makes predictions in 3D, but never requires 3D labels and is supervised only in 2D, using 2D losses and differentiable rendering. The approach is new for vision-language understanding. By treating the reconstruction as a ``latent variable'', we can render the outputs without placing unnecessary constraints on the network architecture (e.g. can be used with decoder-only models). For training, only need images and camera pose, and 2D labels. We show that we can even remove the need for 2D labels by using pseudo-labels from pretrained 2D models. We demonstrate this to pretrain a network, and we finetune it for 3D vision-language understanding tasks. We show this approach outperforms baselines/sota for 3D vision-language grounding, and also outperforms other 3D pretraining techniques. Project page: https://liftgs.github.io.

Mitigating Suboptimality of Deterministic Policy Gradients in Complex Q-functions

In reinforcement learning, off-policy actor-critic approaches like DDPG and TD3 are based on the deterministic policy gradient. Herein, the Q-function is trained from off-policy environment data and the actor (policy) is trained to maximize the Q-function via gradient ascent. We observe that in complex tasks like dexterous manipulation and restricted locomotion, the Q-value is a complex function of action, having several local optima or discontinuities. This poses a challenge for gradient ascent to traverse and makes the actor prone to get stuck at local optima. To address this, we introduce a new actor architecture that combines two simple insights: (i) use multiple actors and evaluate the Q-value maximizing action, and (ii) learn surrogates to the Q-function that are simpler to optimize with gradient-based methods. We evaluate tasks such as restricted locomotion, dexterous manipulation, and large discrete-action space recommender systems and show that our actor finds optimal actions more frequently and outperforms alternate actor architectures.

Language Models and Retrieval Augmented Generation for Automated Structured Data Extraction from Diagnostic Reports

Purpose: To develop and evaluate an automated system for extracting structured clinical information from unstructured radiology and pathology reports using open-weights large language models (LMs) and retrieval augmented generation (RAG), and to assess the effects of model configuration variables on extraction performance. Methods and Materials: The study utilized two datasets: 7,294 radiology reports annotated for Brain Tumor Reporting and Data System (BT-RADS) scores and 2,154 pathology reports annotated for isocitrate dehydrogenase (IDH) mutation status. An automated pipeline was developed to benchmark the performance of various LMs and RAG configurations. The impact of model size, quantization, prompting strategies, output formatting, and inference parameters was systematically evaluated. Results: The best performing models achieved over 98% accuracy in extracting BT-RADS scores from radiology reports and over 90% for IDH mutation status extraction from pathology reports. The top model being medical fine-tuned llama3. Larger, newer, and domain fine-tuned models consistently outperformed older and smaller models. Model quantization had minimal impact on performance. Few-shot prompting significantly improved accuracy. RAG improved performance for complex pathology reports but not for shorter radiology reports. Conclusions: Open LMs demonstrate significant potential for automated extraction of structured clinical data from unstructured clinical reports with local privacy-preserving application. Careful model selection, prompt engineering, and semi-automated optimization using annotated data are critical for optimal performance. These approaches could be reliable enough for practical use in research workflows, highlighting the potential for human-machine collaboration in healthcare data extraction.

Diffusion-ES: Gradient-free Planning with Diffusion for Autonomous Driving and Zero-Shot Instruction Following

Diffusion models excel at modeling complex and multimodal trajectory distributions for decision-making and control. Reward-gradient guided denoising has been recently proposed to generate trajectories that maximize both a differentiable reward function and the likelihood under the data distribution captured by a diffusion model. Reward-gradient guided denoising requires a differentiable reward function fitted to both clean and noised samples, limiting its applicability as a general trajectory optimizer. In this paper, we propose DiffusionES, a method that combines gradient-free optimization with trajectory denoising to optimize black-box non-differentiable objectives while staying in the data manifold. Diffusion-ES samples trajectories during evolutionary search from a diffusion model and scores them using a black-box reward function. It mutates high-scoring trajectories using a truncated diffusion process that applies a small number of noising and denoising steps, allowing for much more efficient exploration of the solution space. We show that DiffusionES achieves state-of-the-art performance on nuPlan, an established closed-loop planning benchmark for autonomous driving. Diffusion-ES outperforms existing sampling-based planners, reactive deterministic or diffusion-based policies, and reward-gradient guidance. Additionally, we show that unlike prior guidance methods, our method can optimize non-differentiable language-shaped reward functions generated by few-shot LLM prompting. When guided by a human teacher that issues instructions to follow, our method can generate novel, highly complex behaviors, such as aggressive lane weaving, which are not present in the training data. This allows us to solve the hardest nuPlan scenarios which are beyond the capabilities of existing trajectory optimization methods and driving policies.

Scaling laws for learning with real and surrogate data

Collecting large quantities of high-quality data is often prohibitively expensive or impractical, and a crucial bottleneck in machine learning. One may instead augment a small set of $n$ data points from the target distribution with data from more accessible sources like public datasets, data collected under different circumstances, or synthesized by generative models. Blurring distinctions, we refer to such data as `surrogate data'. We define a simple scheme for integrating surrogate data into training and use both theoretical models and empirical studies to explore its behavior. Our main findings are: $(i)$ Integrating surrogate data can significantly reduce the test error on the original distribution; $(ii)$ In order to reap this benefit, it is crucial to use optimally weighted empirical risk minimization; $(iii)$ The test error of models trained on mixtures of real and surrogate data is well described by a scaling law. This can be used to predict the optimal weighting and the gain from surrogate data.

LatticeGraphNet: A two-scale graph neural operator for simulating lattice structures

This study introduces a two-scale Graph Neural Operator (GNO), namely, LatticeGraphNet (LGN), designed as a surrogate model for costly nonlinear finite-element simulations of three-dimensional latticed parts and structures. LGN has two networks: LGN-i, learning the reduced dynamics of lattices, and LGN-ii, learning the mapping from the reduced representation onto the tetrahedral mesh. LGN can predict deformation for arbitrary lattices, therefore the name operator. Our approach significantly reduces inference time while maintaining high accuracy for unseen simulations, establishing the use of GNOs as efficient surrogate models for evaluating mechanical responses of lattices and structures.

ODIN: A Single Model for 2D and 3D Perception

State-of-the-art models on contemporary 3D perception benchmarks like ScanNet consume and label dataset-provided 3D point clouds, obtained through post processing of sensed multiview RGB-D images. They are typically trained in-domain, forego large-scale 2D pre-training and outperform alternatives that featurize the posed RGB-D multiview images instead. The gap in performance between methods that consume posed images versus post-processed 3D point clouds has fueled the belief that 2D and 3D perception require distinct model architectures. In this paper, we challenge this view and propose ODIN (Omni-Dimensional INstance segmentation), a model that can segment and label both 2D RGB images and 3D point clouds, using a transformer architecture that alternates between 2D within-view and 3D cross-view information fusion. Our model differentiates 2D and 3D feature operations through the positional encodings of the tokens involved, which capture pixel coordinates for 2D patch tokens and 3D coordinates for 3D feature tokens. ODIN achieves state-of-the-art performance on ScanNet200, Matterport3D and AI2THOR 3D instance segmentation benchmarks, and competitive performance on ScanNet, S3DIS and COCO. It outperforms all previous works by a wide margin when the sensed 3D point cloud is used in place of the point cloud sampled from 3D mesh. When used as the 3D perception engine in an instructable embodied agent architecture, it sets a new state-of-the-art on the TEACh action-from-dialogue benchmark. Our code and checkpoints can be found at the project website: https://odin-seg.github.io.