Aligning AI-driven discovery with human intuition

As data-driven modeling of physical dynamical systems becomes more prevalent, a new challenge is emerging: making these models more compatible and aligned with existing human knowledge. AI-driven scientific modeling processes typically begin with identifying hidden state variables, then deriving governing equations, followed by predicting and analyzing future behaviors. The critical initial step of identification of an appropriate set of state variables remains challenging for two reasons. First, finding a compact set of meaningfully predictive variables is mathematically difficult and under-defined. A second reason is that variables found often lack physical significance, and are therefore difficult for human scientists to interpret. We propose a new general principle for distilling representations that are naturally more aligned with human intuition, without relying on prior physical knowledge. We demonstrate our approach on a number of experimental and simulated system where the variables generated by the AI closely resemble those chosen independently by human scientists. We suggest that this principle can help make human-AI collaboration more fruitful, as well as shed light on how humans make scientific modeling choices.

Sequencing the Neurome: Towards Scalable Exact Parameter Reconstruction of Black-Box Neural Networks

Inferring the exact parameters of a neural network with only query access is an NP-Hard problem, with few practical existing algorithms. Solutions would have major implications for security, verification, interpretability, and understanding biological networks. The key challenges are the massive parameter space, and complex non-linear relationships between neurons. We resolve these challenges using two insights. First, we observe that almost all networks used in practice are produced by random initialization and first order optimization, an inductive bias that drastically reduces the practical parameter space. Second, we present a novel query generation algorithm that produces maximally informative samples, letting us untangle the non-linear relationships efficiently. We demonstrate reconstruction of a hidden network containing over 1.5 million parameters, and of one 7 layers deep, the largest and deepest reconstructions to date, with max parameter difference less than 0.0001, and illustrate robustness and scalability across a variety of architectures, datasets, and training procedures.

Diffusion Models Are Promising for Ab Initio Structure Solutions from Nanocrystalline Powder Diffraction Data

A major challenge in materials science is the determination of the structure of nanometer sized objects. Here we present a novel approach that uses a generative machine learning model based on a Diffusion model that is trained on 45,229 known structures. The model factors both the measured diffraction pattern as well as relevant statistical priors on the unit cell of atomic cluster structures. Conditioned only on the chemical formula and the information-scarce finite-size broadened powder diffraction pattern, we find that our model, PXRDnet, can successfully solve simulated nanocrystals as small as 10 angstroms across 200 materials of varying symmetry and complexity, including structures from all seven crystal systems. We show that our model can determine structural solutions with up to $81.5\%$ accuracy, as measured by structural correlation. Furthermore, PXRDnet is capable of solving structures from noisy diffraction patterns gathered in real-world experiments. We suggest that data driven approaches, bootstrapped from theoretical simulation, will ultimately provide a path towards determining the structure of previously unsolved nano-materials.

Reconfigurable Robot Identification from Motion Data

Integrating Large Language Models (VLMs) and Vision-Language Models (VLMs) with robotic systems enables robots to process and understand complex natural language instructions and visual information. However, a fundamental challenge remains: for robots to fully capitalize on these advancements, they must have a deep understanding of their physical embodiment. The gap between AI models cognitive capabilities and the understanding of physical embodiment leads to the following question: Can a robot autonomously understand and adapt to its physical form and functionalities through interaction with its environment? This question underscores the transition towards developing self-modeling robots without reliance on external sensory or pre-programmed knowledge about their structure. Here, we propose a meta self modeling that can deduce robot morphology through proprioception (the internal sense of position and movement). Our study introduces a 12 DoF reconfigurable legged robot, accompanied by a diverse dataset of 200k unique configurations, to systematically investigate the relationship between robotic motion and robot morphology. Utilizing a deep neural network model comprising a robot signature encoder and a configuration decoder, we demonstrate the capability of our system to accurately predict robot configurations from proprioceptive signals. This research contributes to the field of robotic self-modeling, aiming to enhance understanding of their physical embodiment and adaptability in real world scenarios.

Towards End-to-End Structure Solutions from Information-Compromised Diffraction Data via Generative Deep Learning

The revolution in materials in the past century was built on a knowledge of the atomic arrangements and the structure-property relationship. The sine qua non for obtaining quantitative structural information is single crystal crystallography. However, increasingly we need to solve structures in cases where the information content in our input signal is significantly degraded, for example, due to orientational averaging of grains, finite size effects due to nanostructure, and mixed signals due to sample heterogeneity. Understanding the structure property relationships in such situations is, if anything, more important and insightful, yet we do not have robust approaches for accomplishing it. In principle, machine learning (ML) and deep learning (DL) are promising approaches since they augment information in the degraded input signal with prior knowledge learned from large databases of already known structures. Here we present a novel ML approach, a variational query-based multi-branch deep neural network that has the promise to be a robust but general tool to address this problem end-to-end. We demonstrate the approach on computed powder x-ray diffraction (PXRD), along with partial chemical composition information, as input. We choose as a structural representation a modified electron density we call the Cartesian mapped electron density (CMED), that straightforwardly allows our ML model to learn material structures across different chemistries, symmetries and crystal systems. When evaluated on theoretically simulated data for the cubic and trigonal crystal systems, the system achieves up to $93.4\%$ average similarity with the ground truth on unseen materials, both with known and partially-known chemical composition information, showing great promise for successful structure solution even from degraded and incomplete input data.

Assessing SATNet's Ability to Solve the Symbol Grounding Problem

SATNet is an award-winning MAXSAT solver that can be used to infer logical rules and integrated as a differentiable layer in a deep neural network. It had been shown to solve Sudoku puzzles visually from examples of puzzle digit images, and was heralded as an impressive achievement towards the longstanding AI goal of combining pattern recognition with logical reasoning. In this paper, we clarify SATNet's capabilities by showing that in the absence of intermediate labels that identify individual Sudoku digit images with their logical representations, SATNet completely fails at visual Sudoku (0% test accuracy). More generally, the failure can be pinpointed to its inability to learn to assign symbols to perceptual phenomena, also known as the symbol grounding problem, which has long been thought to be a prerequisite for intelligent agents to perform real-world logical reasoning. We propose an MNIST based test as an easy instance of the symbol grounding problem that can serve as a sanity check for differentiable symbolic solvers in general. Naive applications of SATNet on this test lead to performance worse than that of models without logical reasoning capabilities. We report on the causes of SATNet's failure and how to prevent them.

Balanced and Deterministic Weight-sharing Helps Network Performance

Weight-sharing plays a significant role in the success of many deep neural networks, by increasing memory efficiency and incorporating useful inductive priors about the problem into the network. But understanding how weight-sharing can be used effectively in general is a topic that has not been studied extensively. Chen et al. [2015] proposed HashedNets, which augments a multi-layer perceptron with a hash table, as a method for neural network compression. We generalize this method into a framework (ArbNets) that allows for efficient arbitrary weight-sharing, and use it to study the role of weight-sharing in neural networks. We show that common neural networks can be expressed as ArbNets with different hash functions. We also present two novel hash functions, the Dirichlet hash and the Neighborhood hash, and use them to demonstrate experimentally that balanced and deterministic weight-sharing helps with the performance of a neural network.

Accelerating Meta-Learning by Sharing Gradients

The success of gradient-based meta-learning is primarily attributed to its ability to leverage related tasks to learn task-invariant information. However, the absence of interactions between different tasks in the inner loop leads to task-specific over-fitting in the initial phase of meta-training. While this is eventually corrected by the presence of these interactions in the outer loop, it comes at a significant cost of slower meta-learning. To address this limitation, we explicitly encode task relatedness via an inner loop regularization mechanism inspired by multi-task learning. Our algorithm shares gradient information from previously encountered tasks as well as concurrent tasks in the same task batch, and scales their contribution with meta-learned parameters. We show using two popular few-shot classification datasets that gradient sharing enables meta-learning under bigger inner loop learning rates and can accelerate the meta-training process by up to 134%.

Principled Weight Initialization for Hypernetworks

Hypernetworks are meta neural networks that generate weights for a main neural network in an end-to-end differentiable manner. Despite extensive applications ranging from multi-task learning to Bayesian deep learning, the problem of optimizing hypernetworks has not been studied to date. We observe that classical weight initialization methods like Glorot & Bengio (2010) and He et al. (2015), when applied directly on a hypernet, fail to produce weights for the mainnet in the correct scale. We develop principled techniques for weight initialization in hypernets, and show that they lead to more stable mainnet weights, lower training loss, and faster convergence.

Teaching Robots to Build Simulations of Themselves

Simulation enables robots to plan and estimate the outcomes of prospective actions without the need to physically execute them. We introduce a self-supervised learning framework to enable robots model and predict their morphology, kinematics and motor control using only brief raw video data, eliminating the need for extensive real-world data collection and kinematic priors. By observing their own movements, akin to humans watching their reflection in a mirror, robots learn an ability to simulate themselves and predict their spatial motion for various tasks. Our results demonstrate that this self-learned simulation not only enables accurate motion planning but also allows the robot to detect abnormalities and recover from damage.