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.

Generating Drug Repurposing Hypotheses through the Combination of Disease-Specific Hypergraphs

The drug development pipeline for a new compound can last 10-20 years and cost over 10 billion. Drug repurposing offers a more time- and cost-effective alternative. Computational approaches based on biomedical knowledge graph representations have recently yielded new drug repurposing hypotheses. In this study, we present a novel, disease-specific hypergraph representation learning technique to derive contextual embeddings of biological pathways of various lengths but that all start at any given drug and all end at the disease of interest. Further, we extend this method to multi-disease hypergraphs. To determine the repurposing potential of each of the 1,522 drugs, we derive drug-specific distributions of cosine similarity values and ultimately consider the median for ranking. Cosine similarity values are computed between (1) all biological pathways starting at the considered drug and ending at the disease of interest and (2) all biological pathways starting at drugs currently prescribed against that disease and ending at the disease of interest. We illustrate our approach with Alzheimer's disease (AD) and two of its risk factors: hypertension (HTN) and type 2 diabetes (T2D). We compare each drug's rank across four hypergraph settings (single- or multi-disease): AD only, AD + HTN, AD + T2D, and AD + HTN + T2D. Notably, our framework led to the identification of two promising drugs whose repurposing potential was significantly higher in hypergraphs combining two diseases: dapagliflozin (antidiabetic; moved up, from top 32$\%$ to top 7$\%$, across all considered drugs) and debrisoquine (antihypertensive; moved up, from top 76$\%$ to top 23$\%$). Our approach serves as a hypothesis generation tool, to be paired with a validation pipeline relying on laboratory experiments and semi-automated parsing of the biomedical literature.

Linear Regression using Heterogeneous Data Batches

In many learning applications, data are collected from multiple sources, each providing a \emph{batch} of samples that by itself is insufficient to learn its input-output relationship. A common approach assumes that the sources fall in one of several unknown subgroups, each with an unknown input distribution and input-output relationship. We consider one of this setup's most fundamental and important manifestations where the output is a noisy linear combination of the inputs, and there are $k$ subgroups, each with its own regression vector. Prior work~\cite{kong2020meta} showed that with abundant small-batches, the regression vectors can be learned with only few, $\tilde\Omega( k^{3/2})$, batches of medium-size with $\tilde\Omega(\sqrt k)$ samples each. However, the paper requires that the input distribution for all $k$ subgroups be isotropic Gaussian, and states that removing this assumption is an ``interesting and challenging problem". We propose a novel gradient-based algorithm that improves on the existing results in several ways. It extends the applicability of the algorithm by: (1) allowing the subgroups' underlying input distributions to be different, unknown, and heavy-tailed; (2) recovering all subgroups followed by a significant proportion of batches even for infinite $k$; (3) removing the separation requirement between the regression vectors; (4) reducing the number of batches and allowing smaller batch sizes.

Supply chain emission estimation using large language models

Large enterprises face a crucial imperative to achieve the Sustainable Development Goals (SDGs), especially goal 13, which focuses on combating climate change and its impacts. To mitigate the effects of climate change, reducing enterprise Scope 3 (supply chain emissions) is vital, as it accounts for more than 90\% of total emission inventories. However, tracking Scope 3 emissions proves challenging, as data must be collected from thousands of upstream and downstream suppliers.To address the above mentioned challenges, we propose a first-of-a-kind framework that uses domain-adapted NLP foundation models to estimate Scope 3 emissions, by utilizing financial transactions as a proxy for purchased goods and services. We compared the performance of the proposed framework with the state-of-art text classification models such as TF-IDF, word2Vec, and Zero shot learning. Our results show that the domain-adapted foundation model outperforms state-of-the-art text mining techniques and performs as well as a subject matter expert (SME). The proposed framework could accelerate the Scope 3 estimation at Enterprise scale and will help to take appropriate climate actions to achieve SDG 13.

Energy-based Models are Zero-Shot Planners for Compositional Scene Rearrangement

Language is compositional; an instruction can express multiple relation constraints to hold among objects in a scene that a robot is tasked to rearrange. Our focus in this work is an instructable scene-rearranging framework that generalizes to longer instructions and to spatial concept compositions never seen at training time. We propose to represent language-instructed spatial concepts with energy functions over relative object arrangements. A language parser maps instructions to corresponding energy functions and an open-vocabulary visual-language model grounds their arguments to relevant objects in the scene. We generate goal scene configurations by gradient descent on the sum of energy functions, one per language predicate in the instruction. Local vision-based policies then re-locate objects to the inferred goal locations. We test our model on established instruction-guided manipulation benchmarks, as well as benchmarks of compositional instructions we introduce. We show our model can execute highly compositional instructions zero-shot in simulation and in the real world. It outperforms language-to-action reactive policies and Large Language Model planners by a large margin, especially for long instructions that involve compositions of multiple spatial concepts. Simulation and real-world robot execution videos, as well as our code and datasets are publicly available on our website: https://ebmplanner.github.io.