Daily Papers

Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-like properties). In addition, the molecules that LLMs propose can often be challenging to make, and are almost never compatible with automated synthesis approaches. To better enable the discovery of functional small molecules, LLMs need to learn a new molecular language that is more effective in predicting properties and inherently synced with automated synthesis technology. Current molecule LLMs are limited by representing molecules based on atoms. In this paper, we argue that just like tokenizing texts into meaning-bearing (sub-)word tokens instead of characters, molecules should be tokenized at the level of functional building blocks, i.e., parts of molecules that bring unique functions and serve as effective building blocks for real-world automated laboratory synthesis. This motivates us to propose mCLM, a modular Chemical-Language Model that comprises a bilingual language model that understands both natural language descriptions of functions and molecular blocks. mCLM front-loads synthesizability considerations while improving the predicted functions of molecules in a principled manner. mCLM, with only 3B parameters, achieves improvements in synthetic accessibility relative to 7 other leading generative AI methods including GPT-5. When tested on 122 out-of-distribution medicines using only building blocks/tokens that are compatible with automated modular synthesis, mCLM outperforms all baselines in property scores and synthetic accessibility. mCLM can also reason on multiple functions and iteratively self-improve to rescue drug candidates that failed late in clinical trials ("fallen angels").

We extend JAX with the capability to automatically differentiate higher-order functions (functionals and operators). By representing functions as a generalization of arrays, we seamlessly use JAX's existing primitive system to implement higher-order functions. We present a set of primitive operators that serve as foundational building blocks for constructing several key types of functionals. For every introduced primitive operator, we derive and implement both linearization and transposition rules, aligning with JAX's internal protocols for forward and reverse mode automatic differentiation. This enhancement allows for functional differentiation in the same syntax traditionally use for functions. The resulting functional gradients are themselves functions ready to be invoked in python. We showcase this tool's efficacy and simplicity through applications where functional derivatives are indispensable. The source code of this work is released at https://github.com/sail-sg/autofd .

We use new interior models of cold planets to investigate the mass-radius relationships of solid exoplanets, considering planets made primarily of iron, silicates, water, and carbon compounds. We find that the mass-radius relationships for cold terrestrial-mass planets of all compositions we considered follow a generic functional form that is not a simple power law: log_{10} R_s = k_1 + 1/3 log_{10}(M_s) - k_2 M_s^{k_3} for up to M_p approx 20 M_{oplus}, where M_s and R_s are scaled mass and radius values. This functional form arises because the common building blocks of solid planets all have equations of state that are well approximated by a modified polytrope of the form rho = rho_0 + c P^n. We find that highly detailed planet interior models, including temperature structure and phase changes, are not necessary to derive solid exoplanet bulk composition from mass and radius measurements. For solid exoplanets with no substantial atmosphere we have also found that: with 5% fractional uncertainty in planet mass and radius it is possible to distinguish among planets composed predominantly of iron or silicates or water ice but not more detailed compositions; with sim~5% uncertainty water ice planets with gtrsim 25% water by mass may be identified; the minimum plausible planet size for a given mass is that of a pure iron planet; and carbon planet mass-radius relationships overlap with those of silicate and water planets due to similar zero-pressure densities and equations of state. We propose a definition of "super Earths'' based on the clear distinction in radii between planets with significant gas envelopes and those without.

Reconstructing images seen by people from their fMRI brain recordings provides a non-invasive window into the human brain. Despite recent progress enabled by diffusion models, current methods often lack faithfulness to the actual seen images. We present "Brain-IT", a brain-inspired approach that addresses this challenge through a Brain Interaction Transformer (BIT), allowing effective interactions between clusters of functionally-similar brain-voxels. These functional-clusters are shared by all subjects, serving as building blocks for integrating information both within and across brains. All model components are shared by all clusters & subjects, allowing efficient training with a limited amount of data. To guide the image reconstruction, BIT predicts two complementary localized patch-level image features: (i)high-level semantic features which steer the diffusion model toward the correct semantic content of the image; and (ii)low-level structural features which help to initialize the diffusion process with the correct coarse layout of the image. BIT's design enables direct flow of information from brain-voxel clusters to localized image features. Through these principles, our method achieves image reconstructions from fMRI that faithfully reconstruct the seen images, and surpass current SotA approaches both visually and by standard objective metrics. Moreover, with only 1-hour of fMRI data from a new subject, we achieve results comparable to current methods trained on full 40-hour recordings.

Adaptive behavior often requires predicting future events. The theory of reinforcement learning prescribes what kinds of predictive representations are useful and how to compute them. This paper integrates these theoretical ideas with work on cognition and neuroscience. We pay special attention to the successor representation (SR) and its generalizations, which have been widely applied both as engineering tools and models of brain function. This convergence suggests that particular kinds of predictive representations may function as versatile building blocks of intelligence.

Advancements in LLMs have recently unveiled challenges tied to computational efficiency and continual scalability due to their requirements of huge parameters, making the applications and evolution of these models on devices with limited computation resources and scenarios requiring various abilities increasingly cumbersome. Inspired by modularity within the human brain, there is a growing tendency to decompose LLMs into numerous functional modules, allowing for inference with part of modules and dynamic assembly of modules to tackle complex tasks, such as mixture-of-experts. To highlight the inherent efficiency and composability of the modular approach, we coin the term brick to represent each functional module, designating the modularized structure as configurable foundation models. In this paper, we offer a comprehensive overview and investigation of the construction, utilization, and limitation of configurable foundation models. We first formalize modules into emergent bricks - functional neuron partitions that emerge during the pre-training phase, and customized bricks - bricks constructed via additional post-training to improve the capabilities and knowledge of LLMs. Based on diverse functional bricks, we further present four brick-oriented operations: retrieval and routing, merging, updating, and growing. These operations allow for dynamic configuration of LLMs based on instructions to handle complex tasks. To verify our perspective, we conduct an empirical analysis on widely-used LLMs. We find that the FFN layers follow modular patterns with functional specialization of neurons and functional neuron partitions. Finally, we highlight several open issues and directions for future research. Overall, this paper aims to offer a fresh modular perspective on existing LLM research and inspire the future creation of more efficient and scalable foundational models.

Modularization is a cornerstone of computer science, abstracting complex functions into atomic building blocks. In this paper, we introduce a new level of modularization by abstracting generative models into atomic generative modules. Analogous to fractals in mathematics, our method constructs a new type of generative model by recursively invoking atomic generative modules, resulting in self-similar fractal architectures that we call fractal generative models. As a running example, we instantiate our fractal framework using autoregressive models as the atomic generative modules and examine it on the challenging task of pixel-by-pixel image generation, demonstrating strong performance in both likelihood estimation and generation quality. We hope this work could open a new paradigm in generative modeling and provide a fertile ground for future research. Code is available at https://github.com/LTH14/fractalgen.

The Reinforcement Learning (RL) building blocks, i.e. Q-functions and policy networks, usually take elements from the cartesian product of two domains as input. In particular, the input of the Q-function is both the state and the action, and in multi-task problems (Meta-RL) the policy can take a state and a context. Standard architectures tend to ignore these variables' underlying interpretations and simply concatenate their features into a single vector. In this work, we argue that this choice may lead to poor gradient estimation in actor-critic algorithms and high variance learning steps in Meta-RL algorithms. To consider the interaction between the input variables, we suggest using a Hypernetwork architecture where a primary network determines the weights of a conditional dynamic network. We show that this approach improves the gradient approximation and reduces the learning step variance, which both accelerates learning and improves the final performance. We demonstrate a consistent improvement across different locomotion tasks and different algorithms both in RL (TD3 and SAC) and in Meta-RL (MAML and PEARL).

We tackle the problem of aligning pre-trained large language models (LMs) with human preferences. If we view text generation as a sequential decision-making problem, reinforcement learning (RL) appears to be a natural conceptual framework. However, using RL for LM-based generation faces empirical challenges, including training instability due to the combinatorial action space, as well as a lack of open-source libraries and benchmarks customized for LM alignment. Thus, a question rises in the research community: is RL a practical paradigm for NLP? To help answer this, we first introduce an open-source modular library, RL4LMs (Reinforcement Learning for Language Models), for optimizing language generators with RL. The library consists of on-policy RL algorithms that can be used to train any encoder or encoder-decoder LM in the HuggingFace library (Wolf et al. 2020) with an arbitrary reward function. Next, we present the GRUE (General Reinforced-language Understanding Evaluation) benchmark, a set of 6 language generation tasks which are supervised not by target strings, but by reward functions which capture automated measures of human preference.GRUE is the first leaderboard-style evaluation of RL algorithms for NLP tasks. Finally, we introduce an easy-to-use, performant RL algorithm, NLPO (Natural Language Policy Optimization)} that learns to effectively reduce the combinatorial action space in language generation. We show 1) that RL techniques are generally better than supervised methods at aligning LMs to human preferences; and 2) that NLPO exhibits greater stability and performance than previous policy gradient methods (e.g., PPO (Schulman et al. 2017)), based on both automatic and human evaluations.

Our understanding of the generalization capabilities of neural networks (NNs) is still incomplete. Prevailing explanations are based on implicit biases of gradient descent (GD) but they cannot account for the capabilities of models from gradient-free methods nor the simplicity bias recently observed in untrained networks. This paper seeks other sources of generalization in NNs. Findings. To understand the inductive biases provided by architectures independently from GD, we examine untrained, random-weight networks. Even simple MLPs show strong inductive biases: uniform sampling in weight space yields a very biased distribution of functions in terms of complexity. But unlike common wisdom, NNs do not have an inherent "simplicity bias". This property depends on components such as ReLUs, residual connections, and layer normalizations. Alternative architectures can be built with a bias for any level of complexity. Transformers also inherit all these properties from their building blocks. Implications. We provide a fresh explanation for the success of deep learning independent from gradient-based training. It points at promising avenues for controlling the solutions implemented by trained models.

Labeling neural network submodules with human-legible descriptions is useful for many downstream tasks: such descriptions can surface failures, guide interventions, and perhaps even explain important model behaviors. To date, most mechanistic descriptions of trained networks have involved small models, narrowly delimited phenomena, and large amounts of human labor. Labeling all human-interpretable sub-computations in models of increasing size and complexity will almost certainly require tools that can generate and validate descriptions automatically. Recently, techniques that use learned models in-the-loop for labeling have begun to gain traction, but methods for evaluating their efficacy are limited and ad-hoc. How should we validate and compare open-ended labeling tools? This paper introduces FIND (Function INterpretation and Description), a benchmark suite for evaluating the building blocks of automated interpretability methods. FIND contains functions that resemble components of trained neural networks, and accompanying descriptions of the kind we seek to generate. The functions are procedurally constructed across textual and numeric domains, and involve a range of real-world complexities, including noise, composition, approximation, and bias. We evaluate new and existing methods that use language models (LMs) to produce code-based and language descriptions of function behavior. We find that an off-the-shelf LM augmented with only black-box access to functions can sometimes infer their structure, acting as a scientist by forming hypotheses, proposing experiments, and updating descriptions in light of new data. However, LM-based descriptions tend to capture global function behavior and miss local corruptions. These results show that FIND will be useful for characterizing the performance of more sophisticated interpretability methods before they are applied to real-world models.

Language model applications are becoming increasingly popular and complex, often including features like tool usage and retrieval augmentation. However, existing frameworks for such applications are often opinionated, deciding for developers how their prompts ought to be formatted and imposing limitations on customizability and reproducibility. To solve this we present Kani: a lightweight, flexible, and model-agnostic open-source framework for building language model applications. Kani helps developers implement a variety of complex features by supporting the core building blocks of chat interaction: model interfacing, chat management, and robust function calling. All Kani core functions are easily overridable and well documented to empower developers to customize functionality for their own needs. Kani thus serves as a useful tool for researchers, hobbyists, and industry professionals alike to accelerate their development while retaining interoperability and fine-grained control.

Forecasting future events based on evidence of current conditions is an innate skill of human beings, and key for predicting the outcome of any decision making. In artificial vision for example, we would like to predict the next human action before it happens, without observing the future video frames associated to it. Computer vision models for action anticipation are expected to collect the subtle evidence in the preamble of the target actions. In prior studies recurrence modeling often leads to better performance, the strong temporal inference is assumed to be a key element for reasonable prediction. To this end, we propose a unified recurrence modeling for video action anticipation via message passing framework. The information flow in space-time can be described by the interaction between vertices and edges, and the changes of vertices for each incoming frame reflects the underlying dynamics. Our model leverages self-attention as the building blocks for each of the message passing functions. In addition, we introduce different edge learning strategies that can be end-to-end optimized to gain better flexibility for the connectivity between vertices. Our experimental results demonstrate that our proposed method outperforms previous works on the large-scale EPIC-Kitchen dataset.

The ResNet and its variants have achieved remarkable successes in various computer vision tasks. Despite its success in making gradient flow through building blocks, the simple shortcut connection mechanism limits the ability of re-exploring new potentially complementary features due to the additive function. To address this issue, in this paper, we propose to introduce a regulator module as a memory mechanism to extract complementary features, which are further fed to the ResNet. In particular, the regulator module is composed of convolutional RNNs (e.g., Convolutional LSTMs or Convolutional GRUs), which are shown to be good at extracting Spatio-temporal information. We named the new regulated networks as RegNet. The regulator module can be easily implemented and appended to any ResNet architecture. We also apply the regulator module for improving the Squeeze-and-Excitation ResNet to show the generalization ability of our method. Experimental results on three image classification datasets have demonstrated the promising performance of the proposed architecture compared with the standard ResNet, SE-ResNet, and other state-of-the-art architectures.

How does the internal computation of a machine learning model transform inputs into predictions? In this paper, we introduce a task called component modeling that aims to address this question. The goal of component modeling is to decompose an ML model's prediction in terms of its components -- simple functions (e.g., convolution filters, attention heads) that are the "building blocks" of model computation. We focus on a special case of this task, component attribution, where the goal is to estimate the counterfactual impact of individual components on a given prediction. We then present COAR, a scalable algorithm for estimating component attributions; we demonstrate its effectiveness across models, datasets, and modalities. Finally, we show that component attributions estimated with COAR directly enable model editing across five tasks, namely: fixing model errors, ``forgetting'' specific classes, boosting subpopulation robustness, localizing backdoor attacks, and improving robustness to typographic attacks. We provide code for COAR at https://github.com/MadryLab/modelcomponents .

Despite the success of convolutional neural networks (CNNs) in many academic benchmarks for computer vision tasks, their application in the real-world is still facing fundamental challenges. One of these open problems is the inherent lack of robustness, unveiled by the striking effectiveness of adversarial attacks. Current attack methods are able to manipulate the network's prediction by adding specific but small amounts of noise to the input. In turn, adversarial training (AT) aims to achieve robustness against such attacks and ideally a better model generalization ability by including adversarial samples in the trainingset. However, an in-depth analysis of the resulting robust models beyond adversarial robustness is still pending. In this paper, we empirically analyze a variety of adversarially trained models that achieve high robust accuracies when facing state-of-the-art attacks and we show that AT has an interesting side-effect: it leads to models that are significantly less overconfident with their decisions, even on clean data than non-robust models. Further, our analysis of robust models shows that not only AT but also the model's building blocks (like activation functions and pooling) have a strong influence on the models' prediction confidences. Data & Project website: https://github.com/GeJulia/robustness_confidences_evaluation

Work in psychology has highlighted that the geometric model of similarity standard in deep learning is not psychologically plausible because its metric properties such as symmetry do not align with human perception. In contrast, Tversky (1977) proposed an axiomatic theory of similarity based on a representation of objects as sets of features, and their similarity as a function of common and distinctive features. However, this model has not been used in deep learning before, partly due to the challenge of incorporating discrete set operations. We develop a differentiable parameterization of Tversky's similarity that is learnable through gradient descent, and derive neural network building blocks such as the Tversky projection layer, which unlike the linear projection layer can model non-linear functions such as XOR. Through experiments with image recognition and language modeling, we show that the Tversky projection layer is a beneficial replacement for the linear projection layer, which employs geometric similarity. On the NABirds image classification task, a frozen ResNet-50 adapted with a Tversky projection layer achieves a 24.7% relative accuracy improvement over the linear layer adapter baseline. With Tversky projection layers, GPT-2's perplexity on PTB decreases by 7.5%, and its parameter count by 34.8%. Finally, we propose a unified interpretation of both projection layers as computing similarities of input stimuli to learned prototypes, for which we also propose a novel visualization technique highlighting the interpretability of Tversky projection layers. Our work offers a new paradigm for thinking about the similarity model implicit in deep learning, and designing networks that are interpretable under an established theory of psychological similarity.

We introduce the task of predicting functional 3D scene graphs for real-world indoor environments from posed RGB-D images. Unlike traditional 3D scene graphs that focus on spatial relationships of objects, functional 3D scene graphs capture objects, interactive elements, and their functional relationships. Due to the lack of training data, we leverage foundation models, including visual language models (VLMs) and large language models (LLMs), to encode functional knowledge. We evaluate our approach on an extended SceneFun3D dataset and a newly collected dataset, FunGraph3D, both annotated with functional 3D scene graphs. Our method significantly outperforms adapted baselines, including Open3DSG and ConceptGraph, demonstrating its effectiveness in modeling complex scene functionalities. We also demonstrate downstream applications such as 3D question answering and robotic manipulation using functional 3D scene graphs. See our project page at https://openfungraph.github.io

We propose a new class of generative diffusion models, called functional diffusion. In contrast to previous work, functional diffusion works on samples that are represented by functions with a continuous domain. Functional diffusion can be seen as an extension of classical diffusion models to an infinite-dimensional domain. Functional diffusion is very versatile as images, videos, audio, 3D shapes, deformations, \etc, can be handled by the same framework with minimal changes. In addition, functional diffusion is especially suited for irregular data or data defined in non-standard domains. In our work, we derive the necessary foundations for functional diffusion and propose a first implementation based on the transformer architecture. We show generative results on complicated signed distance functions and deformation functions defined on 3D surfaces.

Modeling and designing urban building layouts is of significant interest in computer vision, computer graphics, and urban applications. A building layout consists of a set of buildings in city blocks defined by a network of roads. We observe that building layouts are discrete structures, consisting of multiple rows of buildings of various shapes, and are amenable to skeletonization for mapping arbitrary city block shapes to a canonical form. Hence, we propose a fully automatic approach to building layout generation using graph attention networks. Our method generates realistic urban layouts given arbitrary road networks, and enables conditional generation based on learned priors. Our results, including user study, demonstrate superior performance as compared to prior layout generation networks, support arbitrary city block and varying building shapes as demonstrated by generating layouts for 28 large cities.

In this paper, we propose a real-world benchmark for studying robotic learning in the context of functional manipulation: a robot needs to accomplish complex long-horizon behaviors by composing individual manipulation skills in functionally relevant ways. The core design principles of our Functional Manipulation Benchmark (FMB) emphasize a harmonious balance between complexity and accessibility. Tasks are deliberately scoped to be narrow, ensuring that models and datasets of manageable scale can be utilized effectively to track progress. Simultaneously, they are diverse enough to pose a significant generalization challenge. Furthermore, the benchmark is designed to be easily replicable, encompassing all essential hardware and software components. To achieve this goal, FMB consists of a variety of 3D-printed objects designed for easy and accurate replication by other researchers. The objects are procedurally generated, providing a principled framework to study generalization in a controlled fashion. We focus on fundamental manipulation skills, including grasping, repositioning, and a range of assembly behaviors. The FMB can be used to evaluate methods for acquiring individual skills, as well as methods for combining and ordering such skills to solve complex, multi-stage manipulation tasks. We also offer an imitation learning framework that includes a suite of policies trained to solve the proposed tasks. This enables researchers to utilize our tasks as a versatile toolkit for examining various parts of the pipeline. For example, researchers could propose a better design for a grasping controller and evaluate it in combination with our baseline reorientation and assembly policies as part of a pipeline for solving multi-stage tasks. Our dataset, object CAD files, code, and evaluation videos can be found on our project website: https://functional-manipulation-benchmark.github.io

Procedural materials, represented as functional node graphs, are ubiquitous in computer graphics for photorealistic material appearance design. They allow users to perform intuitive and precise editing to achieve desired visual appearances. However, creating a procedural material given an input image requires professional knowledge and significant effort. In this work, we leverage the ability to convert procedural materials into standard Python programs and fine-tune a large pre-trained vision-language model (VLM) to generate such programs from input images. To enable effective fine-tuning, we also contribute an open-source procedural material dataset and propose to perform program-level augmentation by prompting another pre-trained large language model (LLM). Through extensive evaluation, we show that our method outperforms previous methods on both synthetic and real-world examples.

Although LEGO sets have entertained generations of children and adults, the challenge of designing customized builds matching the complexity of real-world or imagined scenes remains too great for the average enthusiast. In order to make this feat possible, we implement a system that generates a LEGO brick model from 2D images. We design a novel solution to this problem that uses an octree-structured autoencoder trained on 3D voxelized models to obtain a feasible latent representation for model reconstruction, and a separate network trained to predict this latent representation from 2D images. LEGO models are obtained by algorithmic conversion of the 3D voxelized model to bricks. We demonstrate first-of-its-kind conversion of photographs to 3D LEGO models. An octree architecture enables the flexibility to produce multiple resolutions to best fit a user's creative vision or design needs. In order to demonstrate the broad applicability of our system, we generate step-by-step building instructions and animations for LEGO models of objects and human faces. Finally, we test these automatically generated LEGO sets by constructing physical builds using real LEGO bricks.

Deep functional maps have recently emerged as a powerful tool for solving non-rigid shape correspondence tasks. Methods that use this approach combine the power and flexibility of the functional map framework, with data-driven learning for improved accuracy and generality. However, most existing methods in this area restrict the learning aspect only to the feature functions and still rely on axiomatic modeling for formulating the training loss or for functional map regularization inside the networks. This limits both the accuracy and the applicability of the resulting approaches only to scenarios where assumptions of the axiomatic models hold. In this work, we show, for the first time, that both in-network regularization and functional map training can be replaced with data-driven methods. For this, we first train a generative model of functional maps in the spectral domain using score-based generative modeling, built from a large collection of high-quality maps. We then exploit the resulting model to promote the structural properties of ground truth functional maps on new shape collections. Remarkably, we demonstrate that the learned models are category-agnostic, and can fully replace commonly used strategies such as enforcing Laplacian commutativity or orthogonality of functional maps. Our key technical contribution is a novel distillation strategy from diffusion models in the spectral domain. Experiments demonstrate that our learned regularization leads to better results than axiomatic approaches for zero-shot non-rigid shape matching. Our code is available at: https://github.com/daidedou/diffumatch/

3D indoor scenes are widely used in computer graphics, with applications ranging from interior design to gaming to virtual and augmented reality. They also contain rich information, including room layout, as well as furniture type, geometry, and placement. High-quality 3D indoor scenes are highly demanded while it requires expertise and is time-consuming to design high-quality 3D indoor scenes manually. Existing research only addresses partial problems: some works learn to generate room layout, and other works focus on generating detailed structure and geometry of individual furniture objects. However, these partial steps are related and should be addressed together for optimal synthesis. We propose SCENEHGN, a hierarchical graph network for 3D indoor scenes that takes into account the full hierarchy from the room level to the object level, then finally to the object part level. Therefore for the first time, our method is able to directly generate plausible 3D room content, including furniture objects with fine-grained geometry, and their layout. To address the challenge, we introduce functional regions as intermediate proxies between the room and object levels to make learning more manageable. To ensure plausibility, our graph-based representation incorporates both vertical edges connecting child nodes with parent nodes from different levels, and horizontal edges encoding relationships between nodes at the same level. Extensive experiments demonstrate that our method produces superior generation results, even when comparing results of partial steps with alternative methods that can only achieve these. We also demonstrate that our method is effective for various applications such as part-level room editing, room interpolation, and room generation by arbitrary room boundaries.

As a vital stage of automated rule checking (ARC), rule interpretation of regulatory texts requires considerable effort. However, interpreting regulatory clauses with implicit properties or complex computational logic is still challenging due to the lack of domain knowledge and limited expressibility of conventional logic representations. Thus, LLM-FuncMapper, an approach to identifying predefined functions needed to interpret various regulatory clauses based on the large language model (LLM), is proposed. First, by systematically analysis of building codes, a series of atomic functions are defined to capture shared computational logics of implicit properties and complex constraints, creating a database of common blocks for interpreting regulatory clauses. Then, a prompt template with the chain of thought is developed and further enhanced with a classification-based tuning strategy, to enable common LLMs for effective function identification. Finally, the proposed approach is validated with statistical analysis, experiments, and proof of concept. Statistical analysis reveals a long-tail distribution and high expressibility of the developed function database, with which almost 100% of computer-processible clauses can be interpreted and represented as computer-executable codes. Experiments show that LLM-FuncMapper achieve promising results in identifying relevant predefined functions for rule interpretation. Further proof of concept in automated rule interpretation also demonstrates the possibility of LLM-FuncMapper in interpreting complex regulatory clauses. To the best of our knowledge, this study is the first attempt to introduce LLM for understanding and interpreting complex regulatory clauses, which may shed light on further adoption of LLM in the construction domain.

Trainable layers such as convolutional building blocks are the standard network design choices by learning parameters to capture the global context through successive spatial operations. When designing an efficient network, trainable layers such as the depthwise convolution is the source of efficiency in the number of parameters and FLOPs, but there was little improvement to the model speed in practice. This paper argues that simple built-in parameter-free operations can be a favorable alternative to the efficient trainable layers replacing spatial operations in a network architecture. We aim to break the stereotype of organizing the spatial operations of building blocks into trainable layers. Extensive experimental analyses based on layer-level studies with fully-trained models and neural architecture searches are provided to investigate whether parameter-free operations such as the max-pool are functional. The studies eventually give us a simple yet effective idea for redesigning network architectures, where the parameter-free operations are heavily used as the main building block without sacrificing the model accuracy as much. Experimental results on the ImageNet dataset demonstrate that the network architectures with parameter-free operations could enjoy the advantages of further efficiency in terms of model speed, the number of the parameters, and FLOPs. Code and ImageNet pretrained models are available at https://github.com/naver-ai/PfLayer.

Procedural Content Generation (PCG) algorithms enable the automatic generation of complex and diverse artifacts. However, they don't provide high-level control over the generated content and typically require domain expertise. In contrast, text-to-3D methods allow users to specify desired characteristics in natural language, offering a high amount of flexibility and expressivity. But unlike PCG, such approaches cannot guarantee functionality, which is crucial for certain applications like game design. In this paper, we present a method for generating functional 3D artifacts from free-form text prompts in the open-world game Minecraft. Our method, DreamCraft, trains quantized Neural Radiance Fields (NeRFs) to represent artifacts that, when viewed in-game, match given text descriptions. We find that DreamCraft produces more aligned in-game artifacts than a baseline that post-processes the output of an unconstrained NeRF. Thanks to the quantized representation of the environment, functional constraints can be integrated using specialized loss terms. We show how this can be leveraged to generate 3D structures that match a target distribution or obey certain adjacency rules over the block types. DreamCraft inherits a high degree of expressivity and controllability from the NeRF, while still being able to incorporate functional constraints through domain-specific objectives.

Functional grasping is essential for humans to perform specific tasks, such as grasping scissors by the finger holes to cut materials or by the blade to safely hand them over. Enabling dexterous robot hands with functional grasping capabilities is crucial for their deployment to accomplish diverse real-world tasks. Recent research in dexterous grasping, however, often focuses on power grasps while overlooking task- and object-specific functional grasping poses. In this paper, we introduce FunGrasp, a system that enables functional dexterous grasping across various robot hands and performs one-shot transfer to unseen objects. Given a single RGBD image of functional human grasping, our system estimates the hand pose and transfers it to different robotic hands via a human-to-robot (H2R) grasp retargeting module. Guided by the retargeted grasping poses, a policy is trained through reinforcement learning in simulation for dynamic grasping control. To achieve robust sim-to-real transfer, we employ several techniques including privileged learning, system identification, domain randomization, and gravity compensation. In our experiments, we demonstrate that our system enables diverse functional grasping of unseen objects using single RGBD images, and can be successfully deployed across various dexterous robot hands. The significance of the components is validated through comprehensive ablation studies. Project page: https://hly-123.github.io/FunGrasp/ .

Adapting deep learning models to new domains often requires computationally intensive retraining and risks catastrophic forgetting. While fine-tuning enables domain-specific adaptation, it can reduce robustness to distribution shifts, impacting out-of-distribution (OOD) performance. Pre-trained zero-shot models like CLIP offer strong generalization but may suffer degraded robustness after fine-tuning. Building on Task Adaptive Parameter Sharing (TAPS), we propose a simple yet effective extension as a parameter-efficient fine-tuning (PEFT) method, using an indicator function to selectively activate Low-Rank Adaptation (LoRA) blocks. Our approach minimizes knowledge loss, retains its generalization strengths under domain shifts, and significantly reduces computational costs compared to traditional fine-tuning. We demonstrate that effective fine-tuning can be achieved with as few as 5\% of active blocks, substantially improving efficiency. Evaluations on pre-trained models such as CLIP and DINO-ViT demonstrate our method's broad applicability and effectiveness in maintaining performance and knowledge retention.

Buildings are primary components of cities, often featuring repeated elements such as windows and doors. Traditional 3D building asset creation is labor-intensive and requires specialized skills to develop design rules. Recent generative models for building creation often overlook these patterns, leading to low visual fidelity and limited scalability. Drawing inspiration from procedural modeling techniques used in the gaming and visual effects industry, our method, Proc-GS, integrates procedural code into the 3D Gaussian Splatting (3D-GS) framework, leveraging their advantages in high-fidelity rendering and efficient asset management from both worlds. By manipulating procedural code, we can streamline this process and generate an infinite variety of buildings. This integration significantly reduces model size by utilizing shared foundational assets, enabling scalable generation with precise control over building assembly. We showcase the potential for expansive cityscape generation while maintaining high rendering fidelity and precise control on both real and synthetic cases.

Our research aims to unify existing works' diverging opinions on how architectural components affect the adversarial robustness of CNNs. To accomplish our goal, we synthesize a suite of three generalizable robust architectural design principles: (a) optimal range for depth and width configurations, (b) preferring convolutional over patchify stem stage, and (c) robust residual block design through adopting squeeze and excitation blocks and non-parametric smooth activation functions. Through extensive experiments across a wide spectrum of dataset scales, adversarial training methods, model parameters, and network design spaces, our principles consistently and markedly improve AutoAttack accuracy: 1-3 percentage points (pp) on CIFAR-10 and CIFAR-100, and 4-9 pp on ImageNet. The code is publicly available at https://github.com/poloclub/robust-principles.

We introduce Functional Diffusion Processes (FDPs), which generalize score-based diffusion models to infinite-dimensional function spaces. FDPs require a new mathematical framework to describe the forward and backward dynamics, and several extensions to derive practical training objectives. These include infinite-dimensional versions of Girsanov theorem, in order to be able to compute an ELBO, and of the sampling theorem, in order to guarantee that functional evaluations in a countable set of points are equivalent to infinite-dimensional functions. We use FDPs to build a new breed of generative models in function spaces, which do not require specialized network architectures, and that can work with any kind of continuous data. Our results on real data show that FDPs achieve high-quality image generation, using a simple MLP architecture with orders of magnitude fewer parameters than existing diffusion models.

Generative models in function spaces, situated at the intersection of generative modeling and operator learning, are attracting increasing attention due to their immense potential in diverse scientific and engineering applications. While functional generative models are theoretically domain- and discretization-agnostic, current implementations heavily rely on the Fourier Neural Operator (FNO), limiting their applicability to regular grids and rectangular domains. To overcome these critical limitations, we introduce the Mesh-Informed Neural Operator (MINO). By leveraging graph neural operators and cross-attention mechanisms, MINO offers a principled, domain- and discretization-agnostic backbone for generative modeling in function spaces. This advancement significantly expands the scope of such models to more diverse applications in generative, inverse, and regression tasks. Furthermore, MINO provides a unified perspective on integrating neural operators with general advanced deep learning architectures. Finally, we introduce a suite of standardized evaluation metrics that enable objective comparison of functional generative models, addressing another critical gap in the field.

3D building models are critical for applications in architecture, energy simulation, and navigation. Yet, generating accurate and semantically rich 3D buildings automatically remains a major challenge due to the lack of large-scale annotated datasets in the public domain. Inspired by the success of synthetic data in computer vision, we introduce SYNBUILD-3D, a large, diverse, and multi-modal dataset of over 6.2 million synthetic 3D residential buildings at Level of Detail (LoD) 4. In the dataset, each building is represented through three distinct modalities: a semantically enriched 3D wireframe graph at LoD 4 (Modality I), the corresponding floor plan images (Modality II), and a LiDAR-like roof point cloud (Modality III). The semantic annotations for each building wireframe are derived from the corresponding floor plan images and include information on rooms, doors, and windows. Through its tri-modal nature, future work can use SYNBUILD-3D to develop novel generative AI algorithms that automate the creation of 3D building models at LoD 4, subject to predefined floor plan layouts and roof geometries, while enforcing semantic-geometric consistency. Dataset and code samples are publicly available at https://github.com/kdmayer/SYNBUILD-3D.

Protein function prediction is a crucial task in bioinformatics, with significant implications for understanding biological processes and disease mechanisms. While the relationship between sequence and function has been extensively explored, translating protein structure to function continues to present substantial challenges. Various models, particularly, CNN and graph-based deep learning approaches that integrate structural and functional data, have been proposed to address these challenges. However, these methods often fall short in elucidating the functional significance of key residues essential for protein functionality, as they predominantly adopt a retrospective perspective, leading to suboptimal performance. Inspired by region proposal networks in computer vision, we introduce the Protein Region Proposal Network (ProteinRPN) for accurate protein function prediction. Specifically, the region proposal module component of ProteinRPN identifies potential functional regions (anchors) which are refined through the hierarchy-aware node drop pooling layer favoring nodes with defined secondary structures and spatial proximity. The representations of the predicted functional nodes are enriched using attention mechanisms and subsequently fed into a Graph Multiset Transformer, which is trained with supervised contrastive (SupCon) and InfoNCE losses on perturbed protein structures. Our model demonstrates significant improvements in predicting Gene Ontology (GO) terms, effectively localizing functional residues within protein structures. The proposed framework provides a robust, scalable solution for protein function annotation, advancing the understanding of protein structure-function relationships in computational biology.

Diffusion models excel at generating photo-realistic images but come with significant computational costs in both training and sampling. While various techniques address these computational challenges, a less-explored issue is designing an efficient and adaptable network backbone for iterative refinement. Current options like U-Net and Vision Transformer often rely on resource-intensive deep networks and lack the flexibility needed for generating images at variable resolutions or with a smaller network than used in training. This study introduces LEGO bricks, which seamlessly integrate Local-feature Enrichment and Global-content Orchestration. These bricks can be stacked to create a test-time reconfigurable diffusion backbone, allowing selective skipping of bricks to reduce sampling costs and generate higher-resolution images than the training data. LEGO bricks enrich local regions with an MLP and transform them using a Transformer block while maintaining a consistent full-resolution image across all bricks. Experimental results demonstrate that LEGO bricks enhance training efficiency, expedite convergence, and facilitate variable-resolution image generation while maintaining strong generative performance. Moreover, LEGO significantly reduces sampling time compared to other methods, establishing it as a valuable enhancement for diffusion models.

We introduce SynFormer, a generative modeling framework designed to efficiently explore and navigate synthesizable chemical space. Unlike traditional molecular generation approaches, we generate synthetic pathways for molecules to ensure that designs are synthetically tractable. By incorporating a scalable transformer architecture and a diffusion module for building block selection, SynFormer surpasses existing models in synthesizable molecular design. We demonstrate SynFormer's effectiveness in two key applications: (1) local chemical space exploration, where the model generates synthesizable analogs of a reference molecule, and (2) global chemical space exploration, where the model aims to identify optimal molecules according to a black-box property prediction oracle. Additionally, we demonstrate the scalability of our approach via the improvement in performance as more computational resources become available. With our code and trained models openly available, we hope that SynFormer will find use across applications in drug discovery and materials science.

Despite recent progress made by large language models in code generation, they still struggle with programs that meet complex requirements. Recent work utilizes plan-and-solve decomposition to decrease the complexity and leverage self-tests to refine the generated program. Yet, planning deep-inside requirements in advance can be challenging, and the tests need to be accurate to accomplish self-improvement. To this end, we propose FunCoder, a code generation framework incorporating the divide-and-conquer strategy with functional consensus. Specifically, FunCoder recursively branches off sub-functions as smaller goals during code generation, represented by a tree hierarchy. These sub-functions are then composited to attain more complex objectives. Additionally, we designate functions via a consensus formed by identifying similarities in program behavior, mitigating error propagation. FunCoder outperforms state-of-the-art methods by +9.8% on average in HumanEval, MBPP, xCodeEval and MATH with GPT-3.5 and GPT-4. Moreover, our method demonstrates superiority on smaller models: With FunCoder, StableCode-3b surpasses GPT-3.5 by +18.6% and achieves 97.7% of GPT-4's performance on HumanEval. Further analysis reveals that our proposed dynamic function decomposition is capable of handling complex requirements, and the functional consensus prevails over self-testing in correctness evaluation.

Current diffusion or flow-based generative models for 3D shapes divide to two: distilling pre-trained 2D image diffusion models, and training directly on 3D shapes. When training a diffusion or flow models on 3D shapes a crucial design choice is the shape representation. An effective shape representation needs to adhere three design principles: it should allow an efficient conversion of large 3D datasets to the representation form; it should provide a good tradeoff of approximation power versus number of parameters; and it should have a simple tensorial form that is compatible with existing powerful neural architectures. While standard 3D shape representations such as volumetric grids and point clouds do not adhere to all these principles simultaneously, we advocate in this paper a new representation that does. We introduce Mosaic-SDF (M-SDF): a simple 3D shape representation that approximates the Signed Distance Function (SDF) of a given shape by using a set of local grids spread near the shape's boundary. The M-SDF representation is fast to compute for each shape individually making it readily parallelizable; it is parameter efficient as it only covers the space around the shape's boundary; and it has a simple matrix form, compatible with Transformer-based architectures. We demonstrate the efficacy of the M-SDF representation by using it to train a 3D generative flow model including class-conditioned generation with the 3D Warehouse dataset, and text-to-3D generation using a dataset of about 600k caption-shape pairs.

Despite their widespread success, the application of deep neural networks to functional data remains scarce today. The infinite dimensionality of functional data means standard learning algorithms can be applied only after appropriate dimension reduction, typically achieved via basis expansions. Currently, these bases are chosen a priori without the information for the task at hand and thus may not be effective for the designated task. We instead propose to adaptively learn these bases in an end-to-end fashion. We introduce neural networks that employ a new Basis Layer whose hidden units are each basis functions themselves implemented as a micro neural network. Our architecture learns to apply parsimonious dimension reduction to functional inputs that focuses only on information relevant to the target rather than irrelevant variation in the input function. Across numerous classification/regression tasks with functional data, our method empirically outperforms other types of neural networks, and we prove that our approach is statistically consistent with low generalization error. Code is available at: https://github.com/jwyyy/AdaFNN.

Complex hierarchical structures composed of simple nanoscale building blocks form the basis of most biological materials. Here we demonstrate how analogies between seemingly different fields enable the understanding of general principles by which functional properties in hierarchical systems emerge, similar to an analogy learning process. Specifically, natural hierarchical materials like spider silk exhibit properties comparable to classical music in terms of their hierarchical structure and function. As a comparative tool here we apply hierarchical ontology logs (olog) that follow a rigorous mathematical formulation based on category theory to provide an insightful system representation by expressing knowledge in a conceptual map. We explain the process of analogy creation, draw connections at several levels of hierarchy and identify similar patterns that govern the structure of the hierarchical systems silk and music and discuss the impact of the derived analogy for nanotechnology.

Generative Flow Networks (GFlowNets) have recently emerged as a suitable framework for generating diverse and high-quality molecular structures by learning from rewards treated as unnormalized distributions. Previous works in this framework often restrict exploration by using predefined molecular fragments as building blocks, limiting the chemical space that can be accessed. In this work, we introduce Atomic GFlowNets (A-GFNs), a foundational generative model leveraging individual atoms as building blocks to explore drug-like chemical space more comprehensively. We propose an unsupervised pre-training approach using drug-like molecule datasets, which teaches A-GFNs about inexpensive yet informative molecular descriptors such as drug-likeliness, topological polar surface area, and synthetic accessibility scores. These properties serve as proxy rewards, guiding A-GFNs towards regions of chemical space that exhibit desirable pharmacological properties. We further implement a goal-conditioned finetuning process, which adapts A-GFNs to optimize for specific target properties. In this work, we pretrain A-GFN on a subset of ZINC dataset, and by employing robust evaluation metrics we show the effectiveness of our approach when compared to other relevant baseline methods for a wide range of drug design tasks. The code is accessible at https://github.com/diamondspark/AGFN.

Unsupervised learning with functional data is an emerging paradigm of machine learning research with applications to computer vision, climate modeling and physical systems. A natural way of modeling functional data is by learning operators between infinite dimensional spaces, leading to discretization invariant representations that scale independently of the sample grid resolution. Here we present Variational Autoencoding Neural Operators (VANO), a general strategy for making a large class of operator learning architectures act as variational autoencoders. For this purpose, we provide a novel rigorous mathematical formulation of the variational objective in function spaces for training. VANO first maps an input function to a distribution over a latent space using a parametric encoder and then decodes a sample from the latent distribution to reconstruct the input, as in classic variational autoencoders. We test VANO with different model set-ups and architecture choices for a variety of benchmarks. We start from a simple Gaussian random field where we can analytically track what the model learns and progressively transition to more challenging benchmarks including modeling phase separation in Cahn-Hilliard systems and real world satellite data for measuring Earth surface deformation.

We present BlockFusion, a diffusion-based model that generates 3D scenes as unit blocks and seamlessly incorporates new blocks to extend the scene. BlockFusion is trained using datasets of 3D blocks that are randomly cropped from complete 3D scene meshes. Through per-block fitting, all training blocks are converted into the hybrid neural fields: with a tri-plane containing the geometry features, followed by a Multi-layer Perceptron (MLP) for decoding the signed distance values. A variational auto-encoder is employed to compress the tri-planes into the latent tri-plane space, on which the denoising diffusion process is performed. Diffusion applied to the latent representations allows for high-quality and diverse 3D scene generation. To expand a scene during generation, one needs only to append empty blocks to overlap with the current scene and extrapolate existing latent tri-planes to populate new blocks. The extrapolation is done by conditioning the generation process with the feature samples from the overlapping tri-planes during the denoising iterations. Latent tri-plane extrapolation produces semantically and geometrically meaningful transitions that harmoniously blend with the existing scene. A 2D layout conditioning mechanism is used to control the placement and arrangement of scene elements. Experimental results indicate that BlockFusion is capable of generating diverse, geometrically consistent and unbounded large 3D scenes with unprecedented high-quality shapes in both indoor and outdoor scenarios.

Cycle consistency has long been exploited as a powerful prior for jointly optimizing maps within a collection of shapes. In this paper, we investigate its utility in the approaches of Deep Functional Maps, which are considered state-of-the-art in non-rigid shape matching. We first justify that under certain conditions, the learned maps, when represented in the spectral domain, are already cycle consistent. Furthermore, we identify the discrepancy that spectrally consistent maps are not necessarily spatially, or point-wise, consistent. In light of this, we present a novel design of unsupervised Deep Functional Maps, which effectively enforces the harmony of learned maps under the spectral and the point-wise representation. By taking advantage of cycle consistency, our framework produces state-of-the-art results in mapping shapes even under significant distortions. Beyond that, by independently estimating maps in both spectral and spatial domains, our method naturally alleviates over-fitting in network training, yielding superior generalization performance and accuracy within an array of challenging tests for both near-isometric and non-isometric datasets. Codes are available at https://github.com/rqhuang88/Spatiallyand-Spectrally-Consistent-Deep-Functional-Maps.

This paper presents an end-to-end neural architecture based on Diffusion Models for spatial puzzle solving, particularly jigsaw puzzle and room arrangement tasks. In the latter task, for instance, the proposed system "PuzzleFusion" takes a set of room layouts as polygonal curves in the top-down view and aligns the room layout pieces by estimating their 2D translations and rotations, akin to solving the jigsaw puzzle of room layouts. A surprising discovery of the paper is that the simple use of a Diffusion Model effectively solves these challenging spatial puzzle tasks as a conditional generation process. To enable learning of an end-to-end neural system, the paper introduces new datasets with ground-truth arrangements: 1) 2D Voronoi jigsaw dataset, a synthetic one where pieces are generated by Voronoi diagram of 2D pointset; and 2) MagicPlan dataset, a real one offered by MagicPlan from its production pipeline, where pieces are room layouts constructed by augmented reality App by real-estate consumers. The qualitative and quantitative evaluations demonstrate that our approach outperforms the competing methods by significant margins in all the tasks.

We introduce ReMatching, a novel shape correspondence solution based on the functional maps framework. Our method, by exploiting a new and appropriate re-meshing paradigm, can target shape-matching tasks even on meshes counting millions of vertices, where the original functional maps does not apply or requires a massive computational cost. The core of our procedure is a time-efficient remeshing algorithm which constructs a low-resolution geometry while acting conservatively on the original topology and metric. These properties allow translating the functional maps optimization problem on the resulting low-resolution representation, thus enabling efficient computation of correspondences with functional map approaches. Finally, we propose an efficient technique for extending the estimated correspondence to the original meshes. We show that our method is more efficient and effective through quantitative and qualitative comparisons, outperforming state-of-the-art pipelines in quality and computational cost.

It is desirable for statistical models to detect signals of interest independently of their position. If the data is generated by some smooth process, this additional structure should be taken into account. We introduce a new class of neural networks that are shift invariant and preserve smoothness of the data: functional neural networks (FNNs). For this, we use methods from functional data analysis (FDA) to extend multi-layer perceptrons and convolutional neural networks to functional data. We propose different model architectures, show that the models outperform a benchmark model from FDA in terms of accuracy and successfully use FNNs to classify electroencephalography (EEG) data.