Daily Papers

A large literature suggests that people are intuitive Dualists--they consider the mind ethereal, distinct from the body. Past research also shows that Dualism emerges, in part, via learning (e.g., Barlev & Shtulman, 2021). But whether learning is sufficient to give rise to Dualism is unknown.The evidence from human learners does address this question because humans are endowed not only with general learning capacities but also with core knowledge capacities. And recent results suggest that core knowledge begets Dualism (Berent, Theodore & Valencia, 2021; Berent, 2023). To evaluate the role of learning, here, we probe for a mind-body divide in Davinci--a large language model (LLM) that is devoid of any innate core knowledge. We show that Davinci still leans towards Dualism, and that this bias increases systematically with the learner's inductive potential. Thus, davinci (a GPT-3 model) exhibits mild Dualist tendencies, whereas its descendent, text-davinci-003 (a GPT-3.5 model), shows a full-blown bias. It selectively considers thoughts (epistemic states) as disembodied--as unlikely to show up in the body (in the brain), but not in its absence (after death). While Davinci's performance is constrained by its syntactic limitations, and it differs from humans, its Dualist bias is robust. These results demonstrate that the mind-body divide is partly learnable from experience.They also show how, as LLM's are exposed to human narratives, they induce not only human knowledge but also human biases.

This paper presents Segment This Thing (STT), a new efficient image segmentation model designed to produce a single segment given a single point prompt. Instead of following prior work and increasing efficiency by decreasing model size, we gain efficiency by foveating input images. Given an image and a point prompt, we extract a crop centered on the prompt and apply a novel variable-resolution patch tokenization in which patches are downsampled at a rate that increases with increased distance from the prompt. This approach yields far fewer image tokens than uniform patch tokenization. As a result we can drastically reduce the computational cost of segmentation without reducing model size. Furthermore, the foveation focuses the model on the region of interest, a potentially useful inductive bias. We show that our Segment This Thing model is more efficient than prior work while remaining competitive on segmentation benchmarks. It can easily run at interactive frame rates on consumer hardware and is thus a promising tool for augmented reality or robotics applications.

Encoder-free architectures have been preliminarily explored in the 2D visual domain, yet it remains an open question whether they can be effectively applied to 3D understanding scenarios. In this paper, we present the first comprehensive investigation into the potential of encoder-free architectures to overcome the challenges of encoder-based 3D Large Multimodal Models (LMMs). These challenges include the failure to adapt to varying point cloud resolutions and the point features from the encoder not meeting the semantic needs of Large Language Models (LLMs). We identify key aspects for 3D LMMs to remove the encoder and enable the LLM to assume the role of the 3D encoder: 1) We propose the LLM-embedded Semantic Encoding strategy in the pre-training stage, exploring the effects of various point cloud self-supervised losses. And we present the Hybrid Semantic Loss to extract high-level semantics. 2) We introduce the Hierarchical Geometry Aggregation strategy in the instruction tuning stage. This incorporates inductive bias into the LLM early layers to focus on the local details of the point clouds. To the end, we present the first Encoder-free 3D LMM, ENEL. Our 7B model rivals the current state-of-the-art model, ShapeLLM-13B, achieving 55.0%, 50.92%, and 42.7% on the classification, captioning, and VQA tasks, respectively. Our results demonstrate that the encoder-free architecture is highly promising for replacing encoder-based architectures in the field of 3D understanding. The code is released at https://github.com/Ivan-Tang-3D/ENEL

Many real-world data come in the form of graphs. Graph neural networks (GNNs), a new family of machine learning (ML) models, have been proposed to fully leverage graph data to build powerful applications. In particular, the inductive GNNs, which can generalize to unseen data, become mainstream in this direction. Machine learning models have shown great potential in various tasks and have been deployed in many real-world scenarios. To train a good model, a large amount of data as well as computational resources are needed, leading to valuable intellectual property. Previous research has shown that ML models are prone to model stealing attacks, which aim to steal the functionality of the target models. However, most of them focus on the models trained with images and texts. On the other hand, little attention has been paid to models trained with graph data, i.e., GNNs. In this paper, we fill the gap by proposing the first model stealing attacks against inductive GNNs. We systematically define the threat model and propose six attacks based on the adversary's background knowledge and the responses of the target models. Our evaluation on six benchmark datasets shows that the proposed model stealing attacks against GNNs achieve promising performance.

Despite numerous applications for fine-grained corpus analysis, researchers continue to rely on manual labeling, which does not scale, or statistical tools like topic modeling, which are difficult to control. We propose that LLMs have the potential to scale the nuanced analyses that researchers typically conduct manually to large text corpora. To this effect, inspired by qualitative research methods, we develop HICode, a two-part pipeline that first inductively generates labels directly from analysis data and then hierarchically clusters them to surface emergent themes. We validate this approach across three diverse datasets by measuring alignment with human-constructed themes and demonstrating its robustness through automated and human evaluations. Finally, we conduct a case study of litigation documents related to the ongoing opioid crisis in the U.S., revealing aggressive marketing strategies employed by pharmaceutical companies and demonstrating HICode's potential for facilitating nuanced analyses in large-scale data.

Vision Foundation Models (VFMs) have become the cornerstone of modern computer vision, offering robust representations across a wide array of tasks. While recent advances allow these models to handle varying input sizes during training, inference typically remains restricted to a single, fixed scale. This prevalent single-scale paradigm overlooks a fundamental property of visual perception: varying resolutions offer complementary inductive biases, where low-resolution views excel at global semantic recognition and high-resolution views are essential for fine-grained refinement. In this work, we propose Multi-Resolution Fusion (MuRF), a simple yet universally effective strategy to harness this synergy at inference time. Instead of relying on a single view, MuRF constructs a unified representation by processing an image at multiple resolutions through a frozen VFM and fusing the resulting features. The universality of MuRF is its most compelling attribute. It is not tied to a specific architecture, serving instead as a fundamental, training-free enhancement to visual representation. We empirically validate this by applying MuRF to a broad spectrum of critical computer vision tasks across multiple distinct VFM families - primarily DINOv2, but also demonstrating successful generalization to contrastive models like SigLIP2.

Convolutional architectures have proven extremely successful for vision tasks. Their hard inductive biases enable sample-efficient learning, but come at the cost of a potentially lower performance ceiling. Vision Transformers (ViTs) rely on more flexible self-attention layers, and have recently outperformed CNNs for image classification. However, they require costly pre-training on large external datasets or distillation from pre-trained convolutional networks. In this paper, we ask the following question: is it possible to combine the strengths of these two architectures while avoiding their respective limitations? To this end, we introduce gated positional self-attention (GPSA), a form of positional self-attention which can be equipped with a ``soft" convolutional inductive bias. We initialise the GPSA layers to mimic the locality of convolutional layers, then give each attention head the freedom to escape locality by adjusting a gating parameter regulating the attention paid to position versus content information. The resulting convolutional-like ViT architecture, ConViT, outperforms the DeiT on ImageNet, while offering a much improved sample efficiency. We further investigate the role of locality in learning by first quantifying how it is encouraged in vanilla self-attention layers, then analysing how it is escaped in GPSA layers. We conclude by presenting various ablations to better understand the success of the ConViT. Our code and models are released publicly at https://github.com/facebookresearch/convit.

Transfer learning is a crucial technique for handling a small amount of data that is potentially related to other abundant data. However, most of the existing methods are focused on classification tasks using images and language datasets. Therefore, in order to expand the transfer learning scheme to regression tasks, we propose a novel transfer technique based on differential geometry, namely the Geometrically Aligned Transfer Encoder (GATE). In this method, we interpret the latent vectors from the model to exist on a Riemannian curved manifold. We find a proper diffeomorphism between pairs of tasks to ensure that every arbitrary point maps to a locally flat coordinate in the overlapping region, allowing the transfer of knowledge from the source to the target data. This also serves as an effective regularizer for the model to behave in extrapolation regions. In this article, we demonstrate that GATE outperforms conventional methods and exhibits stable behavior in both the latent space and extrapolation regions for various molecular graph datasets.

Complex reasoning is an impressive ability shown by large language models (LLMs). Most LLMs are skilled in deductive reasoning, such as chain-of-thought prompting or iterative tool-using to solve challenging tasks step-by-step. In this paper, we hope to focus on evaluating and teaching LLMs to conduct inductive reasoning, that is, LLMs are supposed to infer underlying rules by observing examples or sequential transformations. However, collecting large-scale and diverse human-generated inductive data is challenging. We focus on data synthesis in the code domain and propose a Case2Code task by exploiting the expressiveness and correctness of programs. Specifically, we collect a diverse set of executable programs, synthesize input-output transformations for each program, and force LLMs to infer the underlying code implementations based on the synthetic I/O cases. We first evaluate representative LLMs on the synthesized Case2Code task and demonstrate that the Case-to-code induction is challenging for LLMs. Then, we synthesize large-scale Case2Code training samples to train LLMs to perform inductive reasoning. Experimental results show that such induction training benefits not only in distribution Case2Code performance but also enhances various coding abilities of trained LLMs, demonstrating the great potential of learning inductive reasoning via synthetic data.

The ability to derive underlying principles from a handful of observations and then generalize to novel situations -- known as inductive reasoning -- is central to human intelligence. Prior work suggests that language models (LMs) often fall short on inductive reasoning, despite achieving impressive success on research benchmarks. In this work, we conduct a systematic study of the inductive reasoning capabilities of LMs through iterative hypothesis refinement, a technique that more closely mirrors the human inductive process than standard input-output prompting. Iterative hypothesis refinement employs a three-step process: proposing, selecting, and refining hypotheses in the form of textual rules. By examining the intermediate rules, we observe that LMs are phenomenal hypothesis proposers (i.e., generating candidate rules), and when coupled with a (task-specific) symbolic interpreter that is able to systematically filter the proposed set of rules, this hybrid approach achieves strong results across inductive reasoning benchmarks that require inducing causal relations, language-like instructions, and symbolic concepts. However, they also behave as puzzling inductive reasoners, showing notable performance gaps between rule induction (i.e., identifying plausible rules) and rule application (i.e., applying proposed rules to instances), suggesting that LMs are proposing hypotheses without being able to actually apply the rules. Through empirical and human analyses, we further reveal several discrepancies between the inductive reasoning processes of LMs and humans, shedding light on both the potentials and limitations of using LMs in inductive reasoning tasks.

Accurate and scalable machine-learned inter-atomic potentials (MLIPs) are essential for molecular simulations ranging from drug discovery to new material design. Current state-of-the-art models enforce roto-translational symmetries through equivariant neural network architectures, a hard-wired inductive bias that can often lead to reduced flexibility, computational efficiency, and scalability. In this work, we introduce TransIP: Transformer-based Inter-Atomic Potentials, a novel training paradigm for interatomic potentials achieving symmetry compliance without explicit architectural constraints. Our approach guides a generic non-equivariant Transformer-based model to learn SO(3)-equivariance by optimizing its representations in the embedding space. Trained on the recent Open Molecules (OMol25) collection, a large and diverse molecular dataset built specifically for MLIPs and covering different types of molecules (including small organics, biomolecular fragments, and electrolyte-like species), TransIP attains comparable performance in machine-learning force fields versus state-of-the-art equivariant baselines. Further, compared to a data augmentation baseline, TransIP achieves 40% to 60% improvement in performance across varying OMol25 dataset sizes. More broadly, our work shows that learned equivariance can be a powerful and efficient alternative to equivariant or augmentation-based MLIP models.

Despite the significant recent progress in deep generative models, the underlying structure of their latent spaces is still poorly understood, thereby making the task of performing semantically meaningful latent traversals an open research challenge. Most prior work has aimed to solve this challenge by modeling latent structures linearly, and finding corresponding linear directions which result in `disentangled' generations. In this work, we instead propose to model latent structures with a learned dynamic potential landscape, thereby performing latent traversals as the flow of samples down the landscape's gradient. Inspired by physics, optimal transport, and neuroscience, these potential landscapes are learned as physically realistic partial differential equations, thereby allowing them to flexibly vary over both space and time. To achieve disentanglement, multiple potentials are learned simultaneously, and are constrained by a classifier to be distinct and semantically self-consistent. Experimentally, we demonstrate that our method achieves both more qualitatively and quantitatively disentangled trajectories than state-of-the-art baselines. Further, we demonstrate that our method can be integrated as a regularization term during training, thereby acting as an inductive bias towards the learning of structured representations, ultimately improving model likelihood on similarly structured data.

Bridging the gap between diffusion models and human preferences is crucial for their integration into practical generative workflows. While optimizing downstream reward models has emerged as a promising alignment strategy, concerns arise regarding the risk of excessive optimization with learned reward models, which potentially compromises ground-truth performance. In this work, we confront the reward overoptimization problem in diffusion model alignment through the lenses of both inductive and primacy biases. We first identify a mismatch between current methods and the temporal inductive bias inherent in the multi-step denoising process of diffusion models, as a potential source of reward overoptimization. Then, we surprisingly discover that dormant neurons in our critic model act as a regularization against reward overoptimization while active neurons reflect primacy bias. Motivated by these observations, we propose Temporal Diffusion Policy Optimization with critic active neuron Reset (TDPO-R), a policy gradient algorithm that exploits the temporal inductive bias of diffusion models and mitigates the primacy bias stemming from active neurons. Empirical results demonstrate the superior efficacy of our methods in mitigating reward overoptimization. Code is avaliable at https://github.com/ZiyiZhang27/tdpo.

The assumption across nearly all language model (LM) tokenization schemes is that tokens should be subwords, i.e., contained within word boundaries. While providing a seemingly reasonable inductive bias, is this common practice limiting the potential of modern LMs? Whitespace is not a reliable delimiter of meaning, as evidenced by multi-word expressions (e.g., "by the way"), crosslingual variation in the number of words needed to express a concept (e.g., "spacesuit helmet" in German is "raumanzughelm"), and languages that do not use whitespace at all (e.g., Chinese). To explore the potential of tokenization beyond subwords, we introduce a "superword" tokenizer, SuperBPE, which incorporates a simple pretokenization curriculum into the byte-pair encoding (BPE) algorithm to first learn subwords, then superwords that bridge whitespace. This brings dramatic improvements in encoding efficiency: when fixing the vocabulary size to 200k, SuperBPE encodes a fixed piece of text with up to 33% fewer tokens than BPE on average. In experiments, we pretrain 8B transformer LMs from scratch while fixing the model size, vocabulary size, and train compute, varying *only* the algorithm for learning the vocabulary. Our model trained with SuperBPE achieves an average +4.0% absolute improvement over the BPE baseline across 30 downstream tasks (including +8.2% on MMLU), while simultaneously requiring 27% less compute at inference time. In analysis, we find that SuperBPE results in segmentations of text that are more uniform in per-token difficulty. Qualitatively, this may be because SuperBPE tokens often capture common multi-word expressions that function semantically as a single unit. SuperBPE is a straightforward, local modification to tokenization that improves both encoding efficiency and downstream performance, yielding better language models overall.

The task of text-to-SQL parsing, which aims at converting natural language questions into executable SQL queries, has garnered increasing attention in recent years, as it can assist end users in efficiently extracting vital information from databases without the need for technical background. One of the major challenges in text-to-SQL parsing is domain generalization, i.e., how to generalize well to unseen databases. Recently, the pre-trained text-to-text transformer model, namely T5, though not specialized for text-to-SQL parsing, has achieved state-of-the-art performance on standard benchmarks targeting domain generalization. In this work, we explore ways to further augment the pre-trained T5 model with specialized components for text-to-SQL parsing. Such components are expected to introduce structural inductive bias into text-to-SQL parsers thus improving model's capacity on (potentially multi-hop) reasoning, which is critical for generating structure-rich SQLs. To this end, we propose a new architecture GRAPHIX-T5, a mixed model with the standard pre-trained transformer model augmented by some specially-designed graph-aware layers. Extensive experiments and analysis demonstrate the effectiveness of GRAPHIX-T5 across four text-to-SQL benchmarks: SPIDER, SYN, REALISTIC and DK. GRAPHIX-T5 surpass all other T5-based parsers with a significant margin, achieving new state-of-the-art performance. Notably, GRAPHIX-T5-large reach performance superior to the original T5-large by 5.7% on exact match (EM) accuracy and 6.6% on execution accuracy (EX). This even outperforms the T5-3B by 1.2% on EM and 1.5% on EX.

Machine-learning interatomic potentials (MLIPs) have advanced rapidly, with many top models relying on strong physics-based inductive biases. However, as models scale to larger systems like biomolecules and electrolytes, they struggle to accurately capture long-range (LR) interactions, leading current approaches to rely on explicit physics-based terms or components. In this work, we propose AllScAIP, a straightforward, attention-based, and energy-conserving MLIP model that scales to O(100 million) training samples. It addresses the long-range challenge using an all-to-all node attention component that is data-driven. Extensive ablations reveal that in low-data/small-model regimes, inductive biases improve sample efficiency. However, as data and model size scale, these benefits diminish or even reverse, while all-to-all attention remains critical for capturing LR interactions. Our model achieves state-of-the-art energy/force accuracy on molecular systems, as well as a number of physics-based evaluations (OMol25), while being competitive on materials (OMat24) and catalysts (OC20). Furthermore, it enables stable, long-timescale MD simulations that accurately recover experimental observables, including density and heat of vaporization predictions.

The integration of visual understanding and generation into unified multimodal models represents a significant stride toward general-purpose AI. However, a fundamental question remains unanswered by existing benchmarks: does this architectural unification actually enable synergetic interaction between the constituent capabilities? Existing evaluation paradigms, which primarily assess understanding and generation in isolation, are insufficient for determining whether a unified model can leverage its understanding to enhance its generation, or use generative simulation to facilitate deeper comprehension. To address this critical gap, we introduce RealUnify, a benchmark specifically designed to evaluate bidirectional capability synergy. RealUnify comprises 1,000 meticulously human-annotated instances spanning 10 categories and 32 subtasks. It is structured around two core axes: 1) Understanding Enhances Generation, which requires reasoning (e.g., commonsense, logic) to guide image generation, and 2) Generation Enhances Understanding, which necessitates mental simulation or reconstruction (e.g., of transformed or disordered visual inputs) to solve reasoning tasks. A key contribution is our dual-evaluation protocol, which combines direct end-to-end assessment with a diagnostic stepwise evaluation that decomposes tasks into distinct understanding and generation phases. This protocol allows us to precisely discern whether performance bottlenecks stem from deficiencies in core abilities or from a failure to integrate them. Through large-scale evaluations of 12 leading unified models and 6 specialized baselines, we find that current unified models still struggle to achieve effective synergy, indicating that architectural unification alone is insufficient. These results highlight the need for new training strategies and inductive biases to fully unlock the potential of unified modeling.

Tracking Any Point (TAP) in a video is a challenging computer vision problem with many demonstrated applications in robotics, video editing, and 3D reconstruction. Existing methods for TAP rely heavily on complex tracking-specific inductive biases and heuristics, limiting their generality and potential for scaling. To address these challenges, we present TAPNext, a new approach that casts TAP as sequential masked token decoding. Our model is causal, tracks in a purely online fashion, and removes tracking-specific inductive biases. This enables TAPNext to run with minimal latency, and removes the temporal windowing required by many existing state of art trackers. Despite its simplicity, TAPNext achieves a new state-of-the-art tracking performance among both online and offline trackers. Finally, we present evidence that many widely used tracking heuristics emerge naturally in TAPNext through end-to-end training.

Multivariate time-series data in numerous real-world applications (e.g., healthcare and industry) are informative but challenging due to the lack of labels and high dimensionality. Recent studies in self-supervised learning have shown their potential in learning rich representations without relying on labels, yet they fall short in learning disentangled embeddings and addressing issues of inductive bias (e.g., transformation-invariance). To tackle these challenges, we propose TimeDRL, a generic multivariate time-series representation learning framework with disentangled dual-level embeddings. TimeDRL is characterized by three novel features: (i) disentangled derivation of timestamp-level and instance-level embeddings from patched time-series data using a [CLS] token strategy; (ii) utilization of timestamp-predictive and instance-contrastive tasks for disentangled representation learning, with the former optimizing timestamp-level embeddings with predictive loss, and the latter optimizing instance-level embeddings with contrastive loss; and (iii) avoidance of augmentation methods to eliminate inductive biases, such as transformation-invariance from cropping and masking. Comprehensive experiments on 6 time-series forecasting datasets and 5 time-series classification datasets have shown that TimeDRL consistently surpasses existing representation learning approaches, achieving an average improvement of forecasting by 58.02% in MSE and classification by 1.48% in accuracy. Furthermore, extensive ablation studies confirmed the relative contribution of each component in TimeDRL's architecture, and semi-supervised learning evaluations demonstrated its effectiveness in real-world scenarios, even with limited labeled data. The code is available at https://github.com/blacksnail789521/TimeDRL.

Diffusion Transformers (DiTs) introduce the transformer architecture to diffusion tasks for latent-space image generation. With an isotropic architecture that chains a series of transformer blocks, DiTs demonstrate competitive performance and good scalability; but meanwhile, the abandonment of U-Net by DiTs and their following improvements is worth rethinking. To this end, we conduct a simple toy experiment by comparing a U-Net architectured DiT with an isotropic one. It turns out that the U-Net architecture only gain a slight advantage amid the U-Net inductive bias, indicating potential redundancies within the U-Net-style DiT. Inspired by the discovery that U-Net backbone features are low-frequency-dominated, we perform token downsampling on the query-key-value tuple for self-attention and bring further improvements despite a considerable amount of reduction in computation. Based on self-attention with downsampled tokens, we propose a series of U-shaped DiTs (U-DiTs) in the paper and conduct extensive experiments to demonstrate the extraordinary performance of U-DiT models. The proposed U-DiT could outperform DiT-XL/2 with only 1/6 of its computation cost. Codes are available at https://github.com/YuchuanTian/U-DiT.

Recent advances in self-attention and pure multi-layer perceptrons (MLP) models for vision have shown great potential in achieving promising performance with fewer inductive biases. These models are generally based on learning interaction among spatial locations from raw data. The complexity of self-attention and MLP grows quadratically as the image size increases, which makes these models hard to scale up when high-resolution features are required. In this paper, we present the Global Filter Network (GFNet), a conceptually simple yet computationally efficient architecture, that learns long-term spatial dependencies in the frequency domain with log-linear complexity. Our architecture replaces the self-attention layer in vision transformers with three key operations: a 2D discrete Fourier transform, an element-wise multiplication between frequency-domain features and learnable global filters, and a 2D inverse Fourier transform. We exhibit favorable accuracy/complexity trade-offs of our models on both ImageNet and downstream tasks. Our results demonstrate that GFNet can be a very competitive alternative to transformer-style models and CNNs in efficiency, generalization ability and robustness. Code is available at https://github.com/raoyongming/GFNet

A prominent approach to visual Reinforcement Learning (RL) is to learn an internal state representation using self-supervised methods, which has the potential benefit of improved sample-efficiency and generalization through additional learning signal and inductive biases. However, while the real world is inherently 3D, prior efforts have largely been focused on leveraging 2D computer vision techniques as auxiliary self-supervision. In this work, we present a unified framework for self-supervised learning of 3D representations for motor control. Our proposed framework consists of two phases: a pretraining phase where a deep voxel-based 3D autoencoder is pretrained on a large object-centric dataset, and a finetuning phase where the representation is jointly finetuned together with RL on in-domain data. We empirically show that our method enjoys improved sample efficiency in simulated manipulation tasks compared to 2D representation learning methods. Additionally, our learned policies transfer zero-shot to a real robot setup with only approximate geometric correspondence, and successfully solve motor control tasks that involve grasping and lifting from a single, uncalibrated RGB camera. Code and videos are available at https://yanjieze.com/3d4rl/ .

Large language models LLMs like ChatGPT have reached the 100 Mio user barrier in record time and might increasingly enter all areas of our life leading to a diverse set of interactions between those Artificial Intelligence models and humans. While many studies have discussed governance and regulations deductively from first-order principles, few studies provide an inductive, data-driven lens based on observing dialogues between humans and LLMs especially when it comes to non-collaborative, competitive situations that have the potential to pose a serious threat to people. In this work, we conduct a user study engaging over 40 individuals across all age groups in price negotiations with an LLM. We explore how people interact with an LLM, investigating differences in negotiation outcomes and strategies. Furthermore, we highlight shortcomings of LLMs with respect to their reasoning capabilities and, in turn, susceptiveness to prompt hacking, which intends to manipulate the LLM to make agreements that are against its instructions or beyond any rationality. We also show that the negotiated prices humans manage to achieve span a broad range, which points to a literacy gap in effectively interacting with LLMs.

The rapid progress of artificial intelligence is reshaping robotics and accelerating the adoption of learning-based approaches. While purely data-driven methods have achieved remarkable success in computer vision and natural language processing, robotics remains constrained by limited data, complex real-world interactions, and the need for reliable operation. These challenges have motivated the exploration of physics-embedded robot learning, which embeds physics priors into learning algorithms. By encoding the underlying physical laws and constraints, physics priors can complement limited data with robotics-specific inductive biases, potentially improving generalization, interpretability, and sample efficiency. However, the literature on physics-embedded robot learning remains fragmented across terminology, methodologies, and application domains, making it difficult to assess this growing body of work. This survey reviews physics-embedded robot learning across a broad range of physics priors, robotics applications, and machine learning models, from single-layer perceptrons to generative foundation models. We adopt a unified taxonomy that classifies existing approaches according to their physics embedding: physics-guided inputs, data, and representations; physics-encoded model architectures; and physics-informed training loss functions. Building on this taxonomy, we review methods for robot dynamics learning, trajectory planning, prediction, control, and estimation, together with the corresponding open-source software ecosystem. We identify key open challenges, and outline promising future research directions. Overall, we argue that physics priors provide a particularly relevant robotics-specific inductive bias, complementing rather than replacing data-driven learning, and paving the way toward more generalizable, data-efficient, and trustworthy robotic systems.

Inductive reasoning is a core problem-solving capacity: humans can identify underlying principles from a few examples, which can then be robustly generalized to novel scenarios. Recent work has evaluated large language models (LLMs) on inductive reasoning tasks by directly prompting them yielding "in context learning." This can work well for straightforward inductive tasks, but performs very poorly on more complex tasks such as the Abstraction and Reasoning Corpus (ARC). In this work, we propose to improve the inductive reasoning ability of LLMs by generating explicit hypotheses at multiple levels of abstraction: we prompt the LLM to propose multiple abstract hypotheses about the problem, in natural language, then implement the natural language hypotheses as concrete Python programs. These programs can be directly verified by running on the observed examples and generalized to novel inputs. Because of the prohibitive cost of generation with state-of-the-art LLMs, we consider a middle step to filter the set of hypotheses that will be implemented into programs: we either ask the LLM to summarize into a smaller set of hypotheses, or ask human annotators to select a subset of the hypotheses. We verify our pipeline's effectiveness on the ARC visual inductive reasoning benchmark, its variant 1D-ARC, and string transformation dataset SyGuS. On a random 40-problem subset of ARC, our automated pipeline using LLM summaries achieves 27.5% accuracy, significantly outperforming the direct prompting baseline (accuracy of 12.5%). With the minimal human input of selecting from LLM-generated candidates, the performance is boosted to 37.5%. (And we argue this is a lower bound on the performance of our approach without filtering.) Our ablation studies show that abstract hypothesis generation and concrete program representations are both beneficial for LLMs to perform inductive reasoning tasks.

Large language models (LLMs) have shown remarkable improvements in reasoning and many existing benchmarks have been addressed by models such as o1 and o3 either fully or partially. However, a majority of these benchmarks emphasize deductive reasoning, including mathematical and coding tasks in which rules such as mathematical axioms or programming syntax are clearly defined, based on which LLMs can plan and apply these rules to arrive at a solution. In contrast, inductive reasoning, where one infers the underlying rules from observed data, remains less explored. Such inductive processes lie at the heart of scientific discovery, as they enable researchers to extract general principles from empirical observations. To assess whether LLMs possess this capacity, we introduce InductionBench, a new benchmark designed to evaluate the inductive reasoning ability of LLMs. Our experimental findings reveal that even the most advanced models available struggle to master the simplest complexity classes within the subregular hierarchy of functions, highlighting a notable deficiency in current LLMs' inductive reasoning capabilities. Coda and data are available https://github.com/Wenyueh/inductive_reasoning_benchmark.

Inductive Reasoning (IR), the ability to summarize rules from examples and apply on new ones, has long been viewed as a primal ability for general intelligence and widely studied by cognitive science and AI researchers. Many benchmarks have been proposed to measure such ability for Large Language Models (LLMs); however, they focus on few-shot (usually <10) setting and lack evaluation for aggregating many pieces of information from long contexts. On the other hand, the ever-growing context length of LLMs have brought forth the novel paradigm of many-shot In-Context Learning (ICL), which addresses new tasks with hundreds to thousands of examples without expensive and inefficient fine-tuning. However, many-shot evaluations are mostly focused on classification (a very limited aspect of IR), and popular long-context LLM tasks such as Needle-In-A-Haystack (NIAH) seldom require complicated intelligence for integrating many pieces of information. To fix the issues from both worlds, we propose MIR-Bench, the first many-shot in-context inductive reasoning benchmark that asks LLM to induce output via input-output examples from underlying functions with diverse data format. Based on MIR-Bench, we study many novel problems for inductive reasoning and many-shot ICL, including robustness against erroneous shots and the effect of Chain-of-Thought (CoT), and acquired insightful findings.

Inductive logic programming (ILP) is a form of machine learning. The goal of ILP is to induce a hypothesis (a set of logical rules) that generalises training examples. As ILP turns 30, we provide a new introduction to the field. We introduce the necessary logical notation and the main learning settings; describe the building blocks of an ILP system; compare several systems on several dimensions; describe four systems (Aleph, TILDE, ASPAL, and Metagol); highlight key application areas; and, finally, summarise current limitations and directions for future research.

Much research in machine learning involves finding appropriate inductive biases (e.g. convolutional neural networks, momentum-based optimizers, transformers) to promote generalization on tasks. However, quantification of the amount of inductive bias associated with these architectures and hyperparameters has been limited. We propose a novel method for efficiently computing the inductive bias required for generalization on a task with a fixed training data budget; formally, this corresponds to the amount of information required to specify well-generalizing models within a specific hypothesis space of models. Our approach involves modeling the loss distribution of random hypotheses drawn from a hypothesis space to estimate the required inductive bias for a task relative to these hypotheses. Unlike prior work, our method provides a direct estimate of inductive bias without using bounds and is applicable to diverse hypothesis spaces. Moreover, we derive approximation error bounds for our estimation approach in terms of the number of sampled hypotheses. Consistent with prior results, our empirical results demonstrate that higher dimensional tasks require greater inductive bias. We show that relative to other expressive model classes, neural networks as a model class encode large amounts of inductive bias. Furthermore, our measure quantifies the relative difference in inductive bias between different neural network architectures. Our proposed inductive bias metric provides an information-theoretic interpretation of the benefits of specific model architectures for certain tasks and provides a quantitative guide to developing tasks requiring greater inductive bias, thereby encouraging the development of more powerful inductive biases.

Foundation models are premised on the idea that sequence prediction can uncover deeper domain understanding, much like how Kepler's predictions of planetary motion later led to the discovery of Newtonian mechanics. However, evaluating whether these models truly capture deeper structure remains a challenge. We develop a technique for evaluating foundation models that examines how they adapt to synthetic datasets generated from some postulated world model. Our technique measures whether the foundation model's inductive bias aligns with the world model, and so we refer to it as an inductive bias probe. Across multiple domains, we find that foundation models can excel at their training tasks yet fail to develop inductive biases towards the underlying world model when adapted to new tasks. We particularly find that foundation models trained on orbital trajectories consistently fail to apply Newtonian mechanics when adapted to new physics tasks. Further analysis reveals that these models behave as if they develop task-specific heuristics that fail to generalize.

Colloids play an important role in fundamental science as well as in nature and technology. They have had a strong impact on the fundamental understanding of statistical physics. For example, colloids have helped to obtain a better understanding of collective phenomena, ranging from phase transitions and glass formation to the swarming of active Brownian particles. Yet the success of colloidal systems hinges crucially on the specific physical and chemical properties of the colloidal particles, i.e. particles with the appropriate characteristics must be available. Here we present an idea to create particles with freely selectable properties. The properties might depend, for example, on the presence of other particles (hence mimicking specific pair or many-body interactions), previous configurations (hence introducing some memory or feedback), or a directional bias (hence changing the dynamics). Without directly interfering with the sample, each particle is fully controlled and can receive external commands through a predefined algorithm that can take into account any input parameters. This is realized with computer-controlled colloids, which we term cybloids - short for cybernetic colloids. The potential of cybloids is illustrated by programming a time-delayed external potential acting on a single colloid and interaction potentials for many colloids. Both an attractive harmonic potential and an annular potential are implemented. For a single particle, this programming can cause subdiffusive behavior or lend activity. For many colloids, the programmed interaction potential allows to select a crystal structure at wish. Beyond these examples, we discuss further opportunities which cybloids offer.

Strong inductive biases enable learning from little data and help generalization outside of the training distribution. Popular neural architectures such as Transformers lack strong structural inductive biases for seq2seq NLP tasks on their own. Consequently, they struggle with systematic generalization beyond the training distribution, e.g. with extrapolating to longer inputs, even when pre-trained on large amounts of text. We show how a structural inductive bias can be efficiently injected into a seq2seq model by pre-training it to simulate structural transformations on synthetic data. Specifically, we inject an inductive bias towards Finite State Transducers (FSTs) into a Transformer by pre-training it to simulate FSTs given their descriptions. Our experiments show that our method imparts the desired inductive bias, resulting in improved systematic generalization and better few-shot learning for FST-like tasks. Our analysis shows that fine-tuned models accurately capture the state dynamics of the unseen underlying FSTs, suggesting that the simulation process is internalized by the fine-tuned model.

Electrification of vehicles is a potential way of reducing fossil fuel usage and thus lessening environmental pollution. Electric Vehicles (EVs) of various types for different transport modes (including air, water, and land) are evolving. Moreover, different EV user groups (commuters, commercial or domestic users, drivers) may use different charging infrastructures (public, private, home, and workplace) at various times. Therefore, usage patterns and energy demand are very stochastic. Characterizing and forecasting the charging demand of these diverse EV usage profiles is essential in preventing power outages. Previously developed data-driven load models are limited to specific use cases and locations. None of these models are simultaneously adaptive enough to transfer knowledge of day-ahead forecasting among EV charging sites of diverse locations, trained with limited data, and cost-effective. This article presents a location-based load forecasting of EV charging sites using a deep Multi-Quantile Temporal Convolutional Network (MQ-TCN) to overcome the limitations of earlier models. We conducted our experiments on data from four charging sites, namely Caltech, JPL, Office-1, and NREL, which have diverse EV user types like students, full-time and part-time employees, random visitors, etc. With a Prediction Interval Coverage Probability (PICP) score of 93.62\%, our proposed deep MQ-TCN model exhibited a remarkable 28.93\% improvement over the XGBoost model for a day-ahead load forecasting at the JPL charging site. By transferring knowledge with the inductive Transfer Learning (TL) approach, the MQ-TCN model achieved a 96.88\% PICP score for the load forecasting task at the NREL site using only two weeks of data.

Offline goal-conditioned reinforcement learning (GCRL) learns goal-conditioned policies from static pre-collected datasets. However, accurate value estimation remains a challenge due to the limited coverage of the state-action space. Recent physics-informed approaches have sought to address this by imposing physical and geometric constraints on the value function through regularization defined over first-order partial differential equations (PDEs), such as the Eikonal equation. However, these formulations can often be ill-posed in complex, high-dimensional environments. In this work, we propose a physics-informed regularization derived from the viscosity solution of the Hamilton-Jacobi-Bellman (HJB) equation. By providing a physics-based inductive bias, our approach grounds the learning process in optimal control theory, explicitly regularizing and bounding updates during value iterations. Furthermore, we leverage the Feynman-Kac theorem to recast the PDE solution as an expectation, enabling a tractable Monte Carlo estimation of the objective that avoids numerical instability in higher-order gradients. Experiments demonstrate that our method improves geometric consistency, making it broadly applicable to navigation and high-dimensional, complex manipulation tasks. Open-source codes are available at https://github.com/HrishikeshVish/phys-fk-value-GCRL.

Mechanism-targeted synthetic data is increasingly proposed as a way to steer pretraining toward desirable capabilities, but it remains unclear how such interventions should be evaluated. We study this question for in-context learning (ICL) under matched compute (iso-FLOPs) using Bi-Induct, a lightweight data rewrite that interleaves short directional copy snippets into a natural pretraining stream: forward-copy (induction), backward-copy (anti-induction, as a directional control), or a balanced mix. Across 0.13B-1B decoder-only models, we evaluate (i) few-shot performance on standard LM benchmarks and function-style ICL probes, (ii) head-level copy telemetry, and (iii) held-out perplexity as a guardrail. Bi-Induct reliably increases induction-head activity, but this does not translate into consistent improvements in few-shot generalization: on standard LM benchmarks, Bi-Induct is largely performance-neutral relative to natural-only training, while on function-style probes the 1B natural-only model performs best. Despite explicit backward-copy cues, anti-induction scores remain near zero across scales, revealing a strong forward/backward asymmetry. Targeted ablations show a sharper distinction: removing the top 2% induction heads per layer harms ICL more than matched random ablations, with the largest relative drop occurring in the natural-only models. This indicates that natural-only training produces more centralized, load-bearing induction circuitry, whereas Bi-Induct tends to create more distributed and redundant induction activity. Our main conclusion is that eliciting a mechanism is not the same as making it load-bearing. For data-centric foundation model design, this suggests that synthetic data interventions should be evaluated not only by signature amplification, but by whether they create causally necessary computation while preserving natural-data modeling quality.

Large language models (LLMs) have demonstrated significant success in complex reasoning tasks such as math and coding. In contrast to these tasks where deductive reasoning predominates, inductive reasoning-the ability to derive general rules from incomplete evidence, remains underexplored. This paper investigates extended inductive reasoning in LLMs through the lens of personalized preference inference, a critical challenge in LLM alignment where current approaches struggle to capture diverse user preferences. The task demands strong inductive reasoning capabilities as user preferences are typically embedded implicitly across various interaction forms, requiring models to synthesize consistent preference patterns from scattered signals. We propose AlignXplore, a model that leverages extended reasoning chains to enable systematic preference inference from behavioral signals in users' interaction histories. Such explicit preference articulation enables efficient streaming inference: when new behavioral signals emerge, the model can directly build upon previously inferred preference descriptions rather than reprocessing historical signals from scratch, while also supporting iterative refinement to the inferred preferences. We develop AlignXplore by combining cold-start training based on synthetic data with subsequent online reinforcement learning. Through extensive experiments, we demonstrate that AlignXplore achieves substantial improvements over the backbone model by an average of 15.49\% on in-domain and out-of-domain benchmarks, while maintaining strong generalization ability across different input formats and downstream models. Further analyses establish best practices for preference inference learning through systematic comparison of reward modeling strategies, while revealing the emergence of human-like inductive reasoning patterns during training.

Many chemical concepts can be well defined in the context of quantum chemical theories. Examples are the electronegativity scale of Mulliken and Jaffe and the hard and soft acids and bases concept of Pearson. The sound theoretical basis allows for a systematic definition of such concepts. However, while they are often used to describe and compare chemical processes in terms of reactivity, their predictive power remains unclear. In this work, we elaborate on the predictive potential of chemical reactivity concepts, which can be crucial for autonomous reaction exploration protocols to guide them by first-principles heuristics that expoit these concepts.

Hypothetical induction is recognized as the main reasoning type when scientists make observations about the world and try to propose hypotheses to explain those observations. Past research on hypothetical induction is under a constrained setting: (1) the observation annotations in the dataset are carefully manually handpicked sentences (resulting in a close-domain setting); and (2) the ground truth hypotheses are mostly commonsense knowledge, making the task less challenging. In this work, we tackle these problems by proposing the first dataset for social science academic hypotheses discovery, with the final goal to create systems that automatically generate valid, novel, and helpful scientific hypotheses, given only a pile of raw web corpus. Unlike previous settings, the new dataset requires (1) using open-domain data (raw web corpus) as observations; and (2) proposing hypotheses even new to humanity. A multi-module framework is developed for the task, including three different feedback mechanisms to boost performance, which exhibits superior performance in terms of both GPT-4 based and expert-based evaluation. To the best of our knowledge, this is the first work showing that LLMs are able to generate novel (''not existing in literature'') and valid (''reflecting reality'') scientific hypotheses.

We explore the integration of Kolmogorov Networks (KANs) into molecular dynamics (MD) simulations to improve interatomic potentials. We propose that widely used potentials, such as the Lennard-Jones (LJ) potential, the embedded atom model (EAM), and artificial neural network (ANN) potentials, can be interpreted within the KAN framework. Specifically, we demonstrate that the descriptors for ANN potentials, typically constructed using polynomials, can be redefined using KAN's non-linear functions. By employing linear or cubic spline interpolations for these KAN functions, we show that the computational cost of evaluating ANN potentials and their derivatives is reduced.

Scientific discovery requires identifying the scientific principles underlying observed phenomena to guide further investigation. As these empirical principles are often unknown in complex discovery processes, they are constructed via a hypotheses-to-principle pipeline to obtain recurring causalities from progressively accumulated observations during test-time discovery. However, constructing this knowledge requires substantial domain expertise, time, and effort, making this translation stage a bottleneck for scientific discovery. To address this limitation, we propose Principia, an LLM-based framework that constructs and continually refines scientific principles at test time. Drawing on how human researchers develop principles, Principia forms comparative causal hypotheses from related inputs and their observed outcomes, then synthesizes recurring relationships across these hypotheses into inductive principles. By applying the constructed hypotheses and inductive principles to the task, it obtains new observations, revises the hypotheses used based on these new observations, and reconstructs principles from the updated hypotheses, allowing scientific knowledge to continuously evolve throughout test-time discovery. Across benchmarks spanning molecular optimization, protein engineering, gene perturbation, and molecular property prediction, Principia outperforms baselines relying on internal knowledge, external sources, or experience summaries, while generating principles that are plausible and consistent with the scientific literature, demonstrating its effectiveness in constructing and refining task-specific hypotheses and principles at test time for scientific discovery. Our code is available at https://github.com/DongkiKim95/Principia.

There is a concerted effort to build domain-general artificial intelligence in the form of universal neural network models with sufficient computational flexibility to solve a wide variety of cognitive tasks but without requiring fine-tuning on individual problem spaces and domains. To do this, models need appropriate priors and inductive biases, such that trained models can generalise to out-of-distribution examples and new problem sets. Here we provide an overview of the hallmarks endowing biological neural networks with the functionality needed for flexible cognition, in order to establish which features might also be important to achieve similar functionality in artificial systems. We specifically discuss the role of system-level distribution of network communication and recurrence, in addition to the role of short-term topological changes for efficient local computation. As machine learning models become more complex, these principles may provide valuable directions in an otherwise vast space of possible architectures. In addition, testing these inductive biases within artificial systems may help us to understand the biological principles underlying domain-general cognition.

The one-dimensional J_1-J_2 q-state Potts model is solved exactly for arbitrary q, based on using OpenAI's latest reasoning model o3-mini-high to exactly solve the q=3 case. The exact results provide insights to outstanding physical problems such as the stacking of atomic or electronic orders in layered materials and the formation of a T_c-dome-shaped phase often seen in unconventional superconductors. The work is anticipated to fuel both the research in one-dimensional frustrated magnets for recently discovered finite-temperature application potentials and the fast moving topic area of AI for sciences.

Inductive reasoning is a core component of human intelligence. In the past research of inductive reasoning within computer science, formal language is used as representations of knowledge (facts and rules, more specifically). However, formal language can cause systematic problems for inductive reasoning such as disability of handling raw input such as natural language, sensitiveness to mislabeled data, and incapacity to handle ambiguous input. To this end, we propose a new paradigm (task) for inductive reasoning, which is to induce natural language rules from natural language facts, and create a dataset termed DEER containing 1.2k rule-fact pairs for the task, where rules and facts are written in natural language. New automatic metrics are also proposed and analysed for the evaluation of this task. With DEER, we investigate a modern approach for inductive reasoning where we use natural language as representation for knowledge instead of formal language and use pretrained language models as ''reasoners''. Moreover, we provide the first and comprehensive analysis of how well pretrained language models can induce natural language rules from natural language facts. We also propose a new framework drawing insights from philosophy literature for this task, which we show in the experiment section that surpasses baselines in both automatic and human evaluations. We discuss about our future perspectives for inductive reasoning in Section 7. Dataset and code are available at https://github.com/ZonglinY/Inductive_Reasoning.

There has been a lot of recent interest in adopting machine learning methods for scientific and engineering applications. This has in large part been inspired by recent successes and advances in the domains of Natural Language Processing (NLP) and Image Classification (IC). However, scientific and engineering problems have their own unique characteristics and requirements raising new challenges for effective design and deployment of machine learning approaches. There is a strong need for further mathematical developments on the foundations of machine learning methods to increase the level of rigor of employed methods and to ensure more reliable and interpretable results. Also as reported in the recent literature on state-of-the-art results and indicated by the No Free Lunch Theorems of statistical learning theory incorporating some form of inductive bias and domain knowledge is essential to success. Consequently, even for existing and widely used methods there is a strong need for further mathematical work to facilitate ways to incorporate prior scientific knowledge and related inductive biases into learning frameworks and algorithms. We briefly discuss these topics and discuss some ideas proceeding in this direction.

Inductive reasoning is an essential capability for large language models (LLMs) to achieve higher intelligence, which requires the model to generalize rules from observed facts and then apply them to unseen examples. We present MIRAGE, a synthetic dataset that addresses the limitations of previous work, specifically the lack of comprehensive evaluation and flexible test data. In it, we evaluate LLMs' capabilities in both the inductive and deductive stages, allowing for flexible variation in input distribution, task scenario, and task difficulty to analyze the factors influencing LLMs' inductive reasoning. Based on these multi-faceted evaluations, we demonstrate that the LLM is a poor rule-based reasoner. In many cases, when conducting inductive reasoning, they do not rely on a correct rule to answer the unseen case. From the perspectives of different prompting methods, observation numbers, and task forms, models tend to consistently conduct correct deduction without correct inductive rules. Besides, we find that LLMs are good neighbor-based reasoners. In the inductive reasoning process, the model tends to focus on observed facts that are close to the current test example in feature space. By leveraging these similar examples, the model maintains strong inductive capabilities within a localized region, significantly improving its deductive performance.

Loop invariants are fundamental to reasoning about programs with loops. They establish properties about a given loop's behavior. When they additionally are inductive, they become useful for the task of formal verification that seeks to establish strong mathematical guarantees about program's runtime behavior. The inductiveness ensures that the invariants can be checked locally without consulting the entire program, thus are indispensable artifacts in a formal proof of correctness. Finding inductive loop invariants is an undecidable problem, and despite a long history of research towards practical solutions, it remains far from a solved problem. This paper investigates the capabilities of the Large Language Models (LLMs) in offering a new solution towards this old, yet important problem. To that end, we first curate a dataset of verification problems on programs with loops. Next, we design a prompt for exploiting LLMs, obtaining inductive loop invariants, that are checked for correctness using sound symbolic tools. Finally, we explore the effectiveness of using an efficient combination of a symbolic tool and an LLM on our dataset and compare it against a purely symbolic baseline. Our results demonstrate that LLMs can help improve the state-of-the-art in automated program verification.

Machine-learned interatomic potentials trained across the periodic table have made atomistic simulation broadly accessible, and specializing them to a single compound class is widely expected to improve accuracy. Yet examples remain scarce, and fewer still surpass universal models in speed or reach a higher level of electronic-structure theory. Here we present a potential that is universal within the class of water-free solid-state hydrogen-bond network mediated proton conductors rather than across chemistry and a database of 4.4 million first-principles configurations spanning 55 materials. It surpasses leading general-purpose potentials across this domain, recovering measured activation energies and the ordering of anion rotational dynamics that those models miss; agreement on static structure does not imply agreement on transport. Accuracy falls for compositions far from the training set but stays competitive for close structural relatives, and a higher level of electronic-structure theory is reached with a few hundred additional configurations per material. We further introduce a compact variant carrying a fifth of the parameters, faster still and yet more accurate than every general-purpose model tested. It sustains more than a quarter of a million atoms on a single graphics processor, placing grain boundaries and the transition into the highly conducting phase within reach, and making a quantum treatment of the protons affordable. Reference accuracy and accessible system size thus become largely independent, offering a template for other compound classes.

Machine learning potentials (MLPs) trained on accurate quantum chemical data can retain the high accuracy, while inflicting little computational demands. On the downside, they need to be trained for each individual system. In recent years, a vast number of MLPs has been trained from scratch because learning additional data typically requires to train again on all data to not forget previously acquired knowledge. Additionally, most common structural descriptors of MLPs cannot represent efficiently a large number of different chemical elements. In this work, we tackle these problems by introducing element-embracing atom-centered symmetry functions (eeACSFs) which combine structural properties and element information from the periodic table. These eeACSFs are a key for our development of a lifelong machine learning potential (lMLP). Uncertainty quantification can be exploited to transgress a fixed, pre-trained MLP to arrive at a continuously adapting lMLP, because a predefined level of accuracy can be ensured. To extend the applicability of an lMLP to new systems, we apply continual learning strategies to enable autonomous and on-the-fly training on a continuous stream of new data. For the training of deep neural networks, we propose the continual resilient (CoRe) optimizer and incremental learning strategies relying on rehearsal of data, regularization of parameters, and the architecture of the model.

We present two new interatomic potentials for platinum (Pt) in angular-dependent potential (ADP) and modified Tersoff (MT) formats. Both potentials have been trained on a reference database of first-principles calculations without using experimental data. The properties of Pt predicted by the ADP and MT potentials agree better with DFT calculations and experimental data than the potentials available in the literature. Future applications of the MT model to mixed-bonding metal-covalent systems are discussed.

This document is a hands-on, comprehensive guide to deep learning in the realm of physical simulations. Rather than just theory, we emphasize practical application: every concept is paired with interactive Jupyter notebooks to get you up and running quickly. Beyond traditional supervised learning, we dive into physical loss-constraints, differentiable simulations, diffusion-based approaches for probabilistic generative AI, as well as reinforcement learning and advanced neural network architectures. These foundations are paving the way for the next generation of scientific foundation models. We are living in an era of rapid transformation. These methods have the potential to redefine what's possible in computational science.

The superconducting materials that make up an MKID have a significant effect on its performance. The T_c and normal state resistivity ρ_N of the film determine the penetration depth λ and therefore how much kinetic inductance it has. The ratio of kinetic inductance to total inductance (α), the volume of the inductor, and Q_m determines the magnitude of the response to incoming energy. The quasiparticle lifetime τ_qp is the characteristic time during which the MKID's surface impedance is modified by the incoming energy. Many materials have been explored for use in superconducting resonators and MKIDs, but that information is often not published or scattered around the literature. This chapter contains information and references on the work that has been done with thin film lithographed circuits for MKIDs over the last two decades. Note that measured material properties such as the internal loss quality factor Q_i and quasiparticle lifetime τ_qp vary significantly depending on how the MKID superconducting thin film is made and the system they are measured in, so it is best to interpret all stated values as typical but not definitive. Values are omitted in cases when there aren't enough measurements or there is too much disagreement in the literature to estimate a typical value. In order to be as complete as possible some unpublished results from the author's lab are included and can be identified by the lack of a reference. Unless noted all films are polycrystalline or amorphous.

We verify a recent prediction (Eq. 3.50 in G. L. Eyink, Phys. Rev. X 11, 031054 (2021)) for the drag on an object moving through a fluid. In this prediction the velocity field is decomposed into a nonvortical (potential) and vortical contribution, and so is the associated drag force. In the Josephson-Anderson relation the vortical contribution of the drag force follows from the flux of vorticity traversing the streamlines of the corresponding potential flow. The potential component is directly determined by the plate acceleration and its added mass. The Josephson-Anderson relation is derived from the quantum description of superfluids, but remarkably applies to the classical fluid in our experiment. In our experiment a flat plate is accelerated through water using a robotic arm. This geometry is simple enough to allow analytic potential flow streamlines. The monitored plate position shows an oscillatory component of the acceleration, which adds an additional test of the Josephson-Anderson relation. The instantaneous velocity field is measured using particle image velocimetry. It enables us to evaluate Eq. 3.50 from [1] and compare its prediction to the measured drag force. We find excellent agreement, and, most remarkably find that the added mass contribution to the drag force still stands out after the flow has turned vortical. We finally comment on the requirements on the experimental techniques for evaluating the Josephson-Anderson relation.

Inductive Logic Programming (ILP) learns interpretable logical rules from data. Existing methods are transductive: their learned parameters are bound to specific predicates and require retraining for each new task. We introduce Neural Rule Inducer (NRI), a pretrained model for zero-shot rule induction. Rather than encoding literal identities, NRI represents literals using domain-agnostic statistical properties such as class-conditional rates, entropy, and co-occurrence, which generalize across variable identities and counts without retraining. The model consists of a statistical encoder and a parallel slot-based decoder. Parallel decoding preserves the permutation invariance of logical disjunction; an autoregressive decoder would instead impose an arbitrary clause order. Product T-norm relaxation makes rule execution differentiable, allowing end-to-end training on prediction accuracy alone. We evaluate NRI on rule recovery, robustness to label noise and spurious correlations, and zero-shot transfer to real-world benchmarks, and we believe this work opens up the possibility of foundation models for symbolic reasoning. Code and the reference checkpoint are available at https://github.com/phuayj/neural-rule-inducer.

While current deep learning systems excel at tasks such as object classification, language processing, and gameplay, few can construct or modify a complex system such as a tower of blocks. We hypothesize that what these systems lack is a "relational inductive bias": a capacity for reasoning about inter-object relations and making choices over a structured description of a scene. To test this hypothesis, we focus on a task that involves gluing pairs of blocks together to stabilize a tower, and quantify how well humans perform. We then introduce a deep reinforcement learning agent which uses object- and relation-centric scene and policy representations and apply it to the task. Our results show that these structured representations allow the agent to outperform both humans and more naive approaches, suggesting that relational inductive bias is an important component in solving structured reasoning problems and for building more intelligent, flexible machines.

There often is a dilemma between ease of optimization and robust out-of-distribution (OoD) generalization. For instance, many OoD methods rely on penalty terms whose optimization is challenging. They are either too strong to optimize reliably or too weak to achieve their goals. We propose to initialize the networks with a rich representation containing a palette of potentially useful features, ready to be used by even simple models. On the one hand, a rich representation provides a good initialization for the optimizer. On the other hand, it also provides an inductive bias that helps OoD generalization. Such a representation is constructed with the Rich Feature Construction (RFC) algorithm, also called the Bonsai algorithm, which consists of a succession of training episodes. During discovery episodes, we craft a multi-objective optimization criterion and its associated datasets in a manner that prevents the network from using the features constructed in the previous iterations. During synthesis episodes, we use knowledge distillation to force the network to simultaneously represent all the previously discovered features. Initializing the networks with Bonsai representations consistently helps six OoD methods achieve top performance on ColoredMNIST benchmark. The same technique substantially outperforms comparable results on the Wilds Camelyon17 task, eliminates the high result variance that plagues other methods, and makes hyperparameter tuning and model selection more reliable.

Designing effective task-level prompts is crucial for improving the performance of Large Language Models (LLMs). While prior work on instruction induction demonstrates that LLMs can infer better instructions with limited examples, existing approaches often rely on input-output pairs, where obtaining labeled answers can be difficult or costly. To address this limitation, we propose Strategy-Induct, a framework that derives task-level instructions solely from a small set of example questions without requiring labeled answers. Our approach first prompts the model to generate explicit reasoning strategies for each question, forming (strategy, question) pairs. These pairs are then used to induce a task instruction that guides reasoning. Experiments across multiple tasks and model scales demonstrate that Strategy-Induct outperforms state-of-the-art methods in question-only settings. Furthermore, we observe that jointly utilizing LLMs and Large Reasoning Models across task instruction generation and inference may lead to further performance improvements.

We propose modifications to the functional form of the SCAN density functional to eliminate numerical instabilities. This is necessary to allow reliable, automatic generation of pseudopotentials (including PAW potentials). The regularized SCAN is designed to match the original form very closely, and we show that its performance remains comparable.

Machine learning interatomic potentials trained on first-principles reference data are becoming valuable tools for computational physics, biology, and chemistry. Equivariant message-passing neural networks, including transformers, achieve state-of-the-art accuracy but rely on cutoff-based graphs, limiting their ability to capture long-range effects such as electrostatics or dispersion, as well as electron delocalization. While long-range correction schemes based on inverse power laws of interatomic distances have been proposed, they are unable to communicate higher-order geometric information and are thus limited in applicability. To address this shortcoming, we propose the use of equivariant, rather than scalar, charges for long-range interactions, and design a graph neural network architecture, LOREM, around this long-range message passing mechanism. We consider several datasets specifically designed to highlight non-local physical effects, and compare short-range message passing with different receptive fields to invariant and equivariant long-range message passing. Even though most approaches work for careful dataset-specific choices of their model hyperparameters, LOREM works consistently without such changes, with excellent benchmark performance.

Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training data set remains a challenge, often requiring thousands of first-principles calculations to achieve high accuracy. Foundation models have started to emerge with the ambition to create universally applicable potentials across a wide range of materials. While foundation models can be robust and transferable, they do not yet achieve the accuracy required to predict reaction barriers, phase transitions, and material stability. This work demonstrates that foundation model potentials can reach chemical accuracy when fine-tuned using transfer learning with partially frozen weights and biases. For two challenging datasets on reactive chemistry at surfaces and stability and elastic properties of tertiary alloys, we show that frozen transfer learning with 10-20% of the data (hundreds of datapoints) achieves similar accuracies to models trained from scratch (on thousands of datapoints). Moreover, we show that an equally accurate, but significantly more efficient surrogate model can be built using the transfer learned potential as the ground truth. In combination, we present a simulation workflow for machine learning potentials that improves data efficiency and computational efficiency.

Reasoning encompasses two typical types: deductive reasoning and inductive reasoning. Despite extensive research into the reasoning capabilities of Large Language Models (LLMs), most studies have failed to rigorously differentiate between inductive and deductive reasoning, leading to a blending of the two. This raises an essential question: In LLM reasoning, which poses a greater challenge - deductive or inductive reasoning? While the deductive reasoning capabilities of LLMs, (i.e. their capacity to follow instructions in reasoning tasks), have received considerable attention, their abilities in true inductive reasoning remain largely unexplored. To investigate into the true inductive reasoning capabilities of LLMs, we propose a novel framework, SolverLearner. This framework enables LLMs to learn the underlying function (i.e., y = f_w(x)), that maps input data points (x) to their corresponding output values (y), using only in-context examples. By focusing on inductive reasoning and separating it from LLM-based deductive reasoning, we can isolate and investigate inductive reasoning of LLMs in its pure form via SolverLearner. Our observations reveal that LLMs demonstrate remarkable inductive reasoning capabilities through SolverLearner, achieving near-perfect performance with ACC of 1 in most cases. Surprisingly, despite their strong inductive reasoning abilities, LLMs tend to relatively lack deductive reasoning capabilities, particularly in tasks involving ``counterfactual'' reasoning.

Inverse scattering problem for an operator, which is a sum of the operator of the third derivative and of an operator of multiplication by a real function, is solved. The main closed system of equations of inverse problem is obtained. This system contains scattering coefficients and bound state elements as independent parameters. Form of the simplest reflectionless potential (analogous to soliton) is found.

Machine learning interatomic potentials (MLIPs) enable large-scale atomistic simulations but remain challenged in describing mixed-valence materials where charge ordering strongly influences thermodynamic stability. Here we investigate the role of electronic entropy in MLIP structural optimization of the battery cathode material NaFePO4. We show that conventional MLIPs fail to reproduce the correct stability of intermediate Na concentrations because structural optimization leads to incorrect Fe^{2+}/Fe^{3+} charge assignments, resulting in erroneous energy ordering and convex-hull predictions. Analysis of magnetic moments during structural optimization reveals that MLIPs are unable to capture electronic entropy associated with charge ordering. To address this limitation, we introduce an approach that embeds charge-state information directly into the MLIP representation by distinguishing between Fe^{2+} and Fe^{3+} environments during training. Retraining CHGNet, cPaiNN, and MACE with this representation enables accurate structural optimization, correct identification of charge ordering, and improved agreement with density functional theory convex hulls. Our results demonstrate that incorporating electronic entropy into MLIP representations is essential for modeling charge-disordered materials and provide a practical framework for extending MLIP simulations to mixed-valence transition-metal systems.

In-context learning is a powerful emergent ability in transformer models. Prior work in mechanistic interpretability has identified a circuit element that may be critical for in-context learning -- the induction head (IH), which performs a match-and-copy operation. During training of large transformers on natural language data, IHs emerge around the same time as a notable phase change in the loss. Despite the robust evidence for IHs and this interesting coincidence with the phase change, relatively little is known about the diversity and emergence dynamics of IHs. Why is there more than one IH, and how are they dependent on each other? Why do IHs appear all of a sudden, and what are the subcircuits that enable them to emerge? We answer these questions by studying IH emergence dynamics in a controlled setting by training on synthetic data. In doing so, we develop and share a novel optogenetics-inspired causal framework for modifying activations throughout training. Using this framework, we delineate the diverse and additive nature of IHs. By clamping subsets of activations throughout training, we then identify three underlying subcircuits that interact to drive IH formation, yielding the phase change. Furthermore, these subcircuits shed light on data-dependent properties of formation, such as phase change timing, already showing the promise of this more in-depth understanding of subcircuits that need to "go right" for an induction head.

In order to avoid well-know paradoxes associated with self-referential definitions, higher-order dependent type theories stratify the theory using a countably infinite hierarchy of universes (also known as sorts), Type_0 : Type_1 : cdots . Such type systems are called cumulative if for any type A we have that A : Type_{i} implies A : Type_{i+1}. The predicative calculus of inductive constructions (pCIC) which forms the basis of the Coq proof assistant, is one such system. In this paper we present and establish the soundness of the predicative calculus of cumulative inductive constructions (pCuIC) which extends the cumulativity relation to inductive types.

In Decentralized Multi-Agent Reinforcement Learning (MARL), the development of Emergent Communication has long been constrained by the ``Joint Exploration Dilemma'', leading agents to fall into a ``Communication Vacuum Equilibrium'' . Traditional methods address this by introducing inductive biases to facilitate communication emergence . This study fundamentally questions whether such artificial inductive biases are, in fact, over-engineering. Through experiments with the ``AI Mother Tongue'' (AIM) framework, based on a Vector Quantized Variational Autoencoder (VQ-VAE), we demonstrate that when agents possess an endogenous symbol system, their neural representations naturally exhibit spontaneous semantic compression and Nash equilibrium-driven semantic convergence, achieving effective symbolic communication without external inductive biases. This aligns with recent neuroscience findings suggesting that the human brain does not directly use human language for internal thought , and resonates with research on ``soft thinking'' capabilities in Large Language Models (LLMs) . Compared to traditional explicit communication methods, AIM demonstrates stronger generality and efficiency. The interpretable analysis toolkit developed in this study confirms that symbol usage exhibits a significant power-law distribution, leading to three major theoretical insights: the ``Neural Communication Hypothesis'', the ``Tool-First Principle'', and the ``Semantic Interpretability Paradigm''. Future research will explore the integration of Hierarchical Quantized Variational Autoencoders (HQ-VAE) to enhance AIM's complex expressive capabilities and investigate the potential for ``Reinforcement Learning (RL) Low-Level Pre-training''. This discovery offers new avenues for bridging symbolism and connectionism.

The current large language models are mainly based on decode-only structure transformers, which have great in-context learning (ICL) capabilities. It is generally believed that the important foundation of its ICL capability is the induction heads mechanism, which requires at least two layers attention. In order to more efficiently implement the ability of the model's induction, we revisit the induction heads mechanism and proposed a KV shifting attention. We theoretically prove that the KV shifting attention reducing the model's requirements for the depth and width of the induction heads mechanism. Our experimental results demonstrate that KV shifting attention is beneficial to learning induction heads and language modeling, which lead to better performance or faster convergence from toy models to the pre-training models with more than 10 B parameters.

Adapting machine-learned interatomic potential (MLIP) foundation models to specialised tasks through fine-tuning is an increasingly important practice, yet systematic guidance on when and how to fine-tune is currently limited. We evaluate seven fine-tuning strategies -- naive full-parameter updates, two layer-freezing variants, Low-Rank Adaptation (LoRA), multihead replay, pseudolabelled replay, and replay combined with LoRA -- across five chemically diverse benchmarks (aqueous NaCl, ice polymorphs, S_N2 reactions, SPICE biomolecules, and lithium electrolytes), three generations of foundation models, and training sets spanning five orders of magnitude. To support this evaluation we implement three capabilities in the MACE codebase: LoRA adapted for equivariant message-passing architectures, including both scalar and equivariant linear layers; pseudolabelled replay, which decouples the replay data source from the original pretraining corpus; and model-aware atomic reference energy (E0) reestimation for fine-tuning workflows. We find that foundation model quality, correct E0 initialisation, and well-chosen hyperparameters are prerequisites whose impact routinely exceeds that of the fine-tuning strategy itself. Once these prerequisites are met, most strategies achieve strong target-task accuracy, consistently surpassing models trained from scratch. The practical distinction depends on deployment scope: naive fine-tuning offers the best convergence for single-system applications, while multihead replay -- with either original or pseudolabelled data -- is the only approach tested that consistently preserves out-of-distribution robustness, maintaining both pretraining-distribution accuracy for broader deployment and many-body short-range repulsion.

Scaling has been critical in improving model performance and generalization in machine learning. It involves how a model's performance changes with increases in model size or input data, as well as how efficiently computational resources are utilized to support this growth. Despite successes in other areas, the study of scaling in Neural Network Interatomic Potentials (NNIPs) remains limited. NNIPs act as surrogate models for ab initio quantum mechanical calculations. The dominant paradigm here is to incorporate many physical domain constraints into the model, such as rotational equivariance. We contend that these complex constraints inhibit the scaling ability of NNIPs, and are likely to lead to performance plateaus in the long run. In this work, we take an alternative approach and start by systematically studying NNIP scaling strategies. Our findings indicate that scaling the model through attention mechanisms is efficient and improves model expressivity. These insights motivate us to develop an NNIP architecture designed for scalability: the Efficiently Scaled Attention Interatomic Potential (EScAIP). EScAIP leverages a multi-head self-attention formulation within graph neural networks, applying attention at the neighbor-level representations. Implemented with highly-optimized attention GPU kernels, EScAIP achieves substantial gains in efficiency--at least 10x faster inference, 5x less memory usage--compared to existing NNIPs. EScAIP also achieves state-of-the-art performance on a wide range of datasets including catalysts (OC20 and OC22), molecules (SPICE), and materials (MPTrj). We emphasize that our approach should be thought of as a philosophy rather than a specific model, representing a proof-of-concept for developing general-purpose NNIPs that achieve better expressivity through scaling, and continue to scale efficiently with increased computational resources and training data.

Molecular dynamics simulation of plasma-surface interactions requires an interatomic potential that is simultaneously accurate, computationally efficient, and able to describe many elements and bonding types in reactive systems. In principle, a foundation model for machine-learned interatomic potential (MLIP) can meet these demands. We explore the use of the Universal Models for Atoms (UMA) model, developed by Meta FAIR, for the interactions of oxygen plasma species on a multilayer of WS_2, a promising 2D material. Starting from the pretrained uma-s-1p1 model under the Open Catalyst 2020 (OC20) task, we apply an iterative fine-tuning loop with maximally diverse configuration sampling using Smooth Overlap of Atomic Positions (SOAP) and Farthest Point Sampling (FPS); DFT labeling at the PBE+D3+U+spin level; and fine-tuning on energy, force, and stress labels. Even in the absence of fine-tuning, the pretrained model reproduces the production-scale observables of interest, namely, chemisorbed S and O coverage under 15eV O^+ and O_2^+ bombardment. These results were obtained without spin polarization and Hubbard U correction. Nonetheless, fine-tuning reduces the energy and force mean absolute error (MAE) to 4.5times10^{-3}eV/atom and 0.076eV/angstrom, respectively.

We experimentally derived a unique one-to-one mapping between a range of selected bioactive chemicals and patterns of oscillations of the slime mould's extacellular electrical potential.

It stands to reason that the amount and the quality of data is of key importance for setting up accurate AI-driven models. Among others, a fundamental aspect to consider is the bias introduced during sample selection in database generation. This is particularly relevant when a model is trained on a specialized dataset to predict a property of interest, and then applied to forecast the same property over samples having a completely different genesis. Indeed, the resulting biased model will likely produce unreliable predictions for many of those out-of-the-box samples. Neglecting such an aspect may hinder the AI-based discovery process, even when high quality, sufficiently large and highly reputable data sources are available. In this regard, with superconducting and thermoelectric materials as two prototypical case studies in the field of energy material discovery, we present and validate a new method (based on a classification strategy) capable of detecting, quantifying and circumventing the presence of cross-domain data bias.

We investigate a relatively under-explored class of hybrid neurosymbolic models that integrate symbolic learning with neural reasoning to construct data generators meeting formal correctness criteria. In Symbolic Neural Generators (SNGs), symbolic learners examine logical specifications of feasible data from a small set of instances -- sometimes just one. Each specification in turn constrains the conditional information supplied to a neural-based generator, which rejects any instance violating the symbolic specification. Like other neurosymbolic approaches, SNG exploits the complementary strengths of symbolic and neural methods. The outcome of an SNG is a pair (H, X), where H is a symbolic description of feasible instances constructed from data, and X a set of generated new instances that satisfy the description. We introduce a semantics for such systems, based on the construction of appropriate base and fibre partially-ordered sets combined into an overall partial order. We implement an SNG combining a restricted form of Inductive Logic Programming (ILP) with a large language model (LLM) and evaluate it on early-stage drug design. Our main interest is the description and the set of potential inhibitor molecules generated by the SNG. On benchmark problems -- where drug targets are well understood -- SNG performance is statistically comparable to state-of-the-art methods. On exploratory problems with poorly understood targets, generated molecules exhibit binding affinities on par with leading clinical candidates. Experts further find the symbolic specifications useful as preliminary filters, with several generated molecules identified as viable for synthesis and wet-lab testing.

Even though neural networks enjoy widespread use, they still struggle to learn the basic laws of physics. How might we endow them with better inductive biases? In this paper, we draw inspiration from Hamiltonian mechanics to train models that learn and respect exact conservation laws in an unsupervised manner. We evaluate our models on problems where conservation of energy is important, including the two-body problem and pixel observations of a pendulum. Our model trains faster and generalizes better than a regular neural network. An interesting side effect is that our model is perfectly reversible in time.

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.

We present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is defined at the sample distribution level, and the neural network potential is optimized to match the corresponding equilibrium potential at every intermediate time-step. Once the interpolating potentials and samples are well-aligned, the free-energy difference can be estimated using (neural) thermodynamic integration. To target molecular systems, we simultaneously couple Lennard-Jones and electrostatic interactions and model the rigid-body rotation of molecules. We report accurate results for several benchmark systems: a Lennard-Jones particle in a Lennard-Jones fluid, as well as the insertion of both water and methane solutes in a water solvent at atomistic resolution using a simple three-body neural-network potential.

Large Language Models(LLMs) have been attracting attention due to a ability called in-context learning(ICL). ICL, without updating the parameters of a LLM, it is possible to achieve highly accurate inference based on rules ``in the context'' by merely inputting a training data into the prompt. Although ICL is a developing field with many unanswered questions, LLMs themselves serves as a inference model, seemingly realizing inference without explicitly indicate ``inductive bias''. On the other hand, a code generation is also a highlighted application of LLMs. The accuracy of code generation has dramatically improved, enabling even non-engineers to generate code to perform the desired tasks by crafting appropriate prompts. In this paper, we propose a novel ``learning'' method called an ``Inductive-Bias Learning (IBL)'', which combines the techniques of ICL and code generation. An idea of IBL is straightforward. Like ICL, IBL inputs a training data into the prompt and outputs a code with a necessary structure for inference (we referred to as ``Code Model'') from a ``contextual understanding''. Despite being a seemingly simple approach, IBL encompasses both a ``property of inference without explicit inductive bias'' inherent in ICL and a ``readability and explainability'' of the code generation. Surprisingly, generated Code Models have been found to achieve predictive accuracy comparable to, and in some cases surpassing, ICL and representative machine learning models. Our IBL code is open source: https://github.com/fuyu-quant/IBLM

Inference, especially those derived from inductive processes, is a crucial component in our conversation to complement the information implicitly or explicitly conveyed by a speaker. While recent large language models show remarkable advances in inference tasks, their performance in inductive reasoning, where not all information is present in the context, is far behind deductive reasoning. In this paper, we analyze the behavior of the models based on the task difficulty defined by the semantic information gap -- which distinguishes inductive and deductive reasoning (Johnson-Laird, 1988, 1993). Our analysis reveals that the disparity in information between dialogue contexts and desired inferences poses a significant challenge to the inductive inference process. To mitigate this information gap, we investigate a contrastive learning approach by feeding negative samples. Our experiments suggest negative samples help models understand what is wrong and improve their inference generations.

Why do brains have inhibitory connections? Why do deep networks have negative weights? We propose an answer from the perspective of representation capacity. We believe representing functions is the primary role of both (i) the brain in natural intelligence, and (ii) deep networks in artificial intelligence. Our answer to why there are inhibitory/negative weights is: to learn more functions. We prove that, in the absence of negative weights, neural networks with non-decreasing activation functions are not universal approximators. While this may be an intuitive result to some, to the best of our knowledge, there is no formal theory, in either machine learning or neuroscience, that demonstrates why negative weights are crucial in the context of representation capacity. Further, we provide insights on the geometric properties of the representation space that non-negative deep networks cannot represent. We expect these insights will yield a deeper understanding of more sophisticated inductive priors imposed on the distribution of weights that lead to more efficient biological and machine learning.

In-context learning (ICL) is a type of prompting where a transformer model operates on a sequence of (input, output) examples and performs inference on-the-fly. In this work, we formalize in-context learning as an algorithm learning problem where a transformer model implicitly constructs a hypothesis function at inference-time. We first explore the statistical aspects of this abstraction through the lens of multitask learning: We obtain generalization bounds for ICL when the input prompt is (1) a sequence of i.i.d. (input, label) pairs or (2) a trajectory arising from a dynamical system. The crux of our analysis is relating the excess risk to the stability of the algorithm implemented by the transformer. We characterize when transformer/attention architecture provably obeys the stability condition and also provide empirical verification. For generalization on unseen tasks, we identify an inductive bias phenomenon in which the transfer learning risk is governed by the task complexity and the number of MTL tasks in a highly predictable manner. Finally, we provide numerical evaluations that (1) demonstrate transformers can indeed implement near-optimal algorithms on classical regression problems with i.i.d. and dynamic data, (2) provide insights on stability, and (3) verify our theoretical predictions.

Children learn though play. We introduce the analogous idea of learning programs through play. In this approach, a program induction system (the learner) is given a set of tasks and initial background knowledge. Before solving the tasks, the learner enters an unsupervised playing stage where it creates its own tasks to solve, tries to solve them, and saves any solutions (programs) to the background knowledge. After the playing stage is finished, the learner enters the supervised building stage where it tries to solve the user-supplied tasks and can reuse solutions learnt whilst playing. The idea is that playing allows the learner to discover reusable general programs on its own which can then help solve the user-supplied tasks. We claim that playing can improve learning performance. We show that playing can reduce the textual complexity of target concepts which in turn reduces the sample complexity of a learner. We implement our idea in Playgol, a new inductive logic programming system. We experimentally test our claim on two domains: robot planning and real-world string transformations. Our experimental results suggest that playing can substantially improve learning performance. We think that the idea of playing (or, more verbosely, unsupervised bootstrapping for supervised program induction) is an important contribution to the problem of developing program induction approaches that self-discover BK.

Inductive program synthesis, or programming by example, requires synthesizing functions from input-output examples that generalize to unseen inputs. While large language model agents have shown promise in programming tasks guided by natural language, their ability to perform inductive program synthesis is underexplored. Existing evaluation protocols rely on static sets of examples and held-out tests, offering no feedback when synthesized functions are incorrect and failing to reflect real-world scenarios such as reverse engineering. We propose CodeARC, the Code Abstraction and Reasoning Challenge, a new evaluation framework where agents interact with a hidden target function by querying it with new inputs, synthesizing candidate functions, and iteratively refining their solutions using a differential testing oracle. This interactive setting encourages agents to perform function calls and self-correction based on feedback. We construct the first large-scale benchmark for general-purpose inductive program synthesis, featuring 1114 functions. Among 18 models evaluated, o3-mini performs best with a success rate of 52.7%, highlighting the difficulty of this task. Fine-tuning LLaMA-3.1-8B-Instruct on curated synthesis traces yields up to a 31% relative performance gain. CodeARC provides a more realistic and challenging testbed for evaluating LLM-based program synthesis and inductive reasoning.

Language places subtle constraints on how we make inductive inferences. Developmental evidence by Gelman et al. (2002) has shown children (4 years and older) to differentiate among generic statements ("Bears are daxable"), universally quantified NPs ("all bears are daxable") and indefinite plural NPs ("some bears are daxable") in extending novel properties to a specific member (all > generics > some), suggesting that they represent these types of propositions differently. We test if these subtle differences arise in general purpose statistical learners like Vision Language Models, by replicating the original experiment. On tasking them through a series of precondition tests (robust identification of categories in images and sensitivities to all and some), followed by the original experiment, we find behavioral alignment between models and humans. Post-hoc analyses on their representations revealed that these differences are organized based on inductive constraints and not surface-form differences.

We present LaGSplat (Latent Lagrangian Gaussian Splatting), a framework that infers interactive, physics-governed dynamics from one or a few monocular videos. At inference it lets a user push on the filmed object, rigid or deformable, with an external force that was never measured, annotated, or seen during training. This is possible because a low-dimensional latent state q in R^d plays two roles at once: it is the generalised coordinate of a learned dissipative Lagrangian and the conditioning variable of a Gaussian Splatting decoder. The inductive bias of this decoder, whose primitives are explicit points μ_i(q) that move with the object, is what lets a force f applied in the image pull back into a latent generalised force J(q)^top f and enter the equations of motion, which pixel-space (CNN) or neural-field (NeRF) decoders cannot do. We validate LaGSplat on test cases of increasing difficulty, from rigid to deformable and from autonomous to forced real systems, combining monocular video and sensor measurements. We further demonstrate interactive use: forces of arbitrary magnitude and direction can be applied to the reconstructed object at any time, its response rendered in real time, in 2D or 3D. Assuming a dissipative Euler-Lagrange equation over a few generalised coordinates trades generality for a bounded, plausible response to unseen forces, where an unconstrained predictor diverges.

A fundamental problem in quantum many-body physics is that of finding ground states of local Hamiltonians. A number of recent works gave provably efficient machine learning (ML) algorithms for learning ground states. Specifically, [Huang et al. Science 2022], introduced an approach for learning properties of the ground state of an n-qubit gapped local Hamiltonian H from only n^{O(1)} data points sampled from Hamiltonians in the same phase of matter. This was subsequently improved by [Lewis et al. Nature Communications 2024], to O(log n) samples when the geometry of the n-qubit system is known. In this work, we introduce two approaches that achieve a constant sample complexity, independent of system size n, for learning ground state properties. Our first algorithm consists of a simple modification of the ML model used by Lewis et al. and applies to a property of interest known beforehand. Our second algorithm, which applies even if a description of the property is not known, is a deep neural network model. While empirical results showing the performance of neural networks have been demonstrated, to our knowledge, this is the first rigorous sample complexity bound on a neural network model for predicting ground state properties. We also perform numerical experiments that confirm the improved scaling of our approach compared to earlier results.

We introduce Orb-v3, the next generation of the Orb family of universal interatomic potentials. Models in this family expand the performance-speed-memory Pareto frontier, offering near SoTA performance across a range of evaluations with a >10x reduction in latency and > 8x reduction in memory. Our experiments systematically traverse this frontier, charting the trade-off induced by roto-equivariance, conservatism and graph sparsity. Contrary to recent literature, we find that non-equivariant, non-conservative architectures can accurately model physical properties, including those which require higher-order derivatives of the potential energy surface. This model release is guided by the principle that the most valuable foundation models for atomic simulation will excel on all fronts: accuracy, latency and system size scalability. The reward for doing so is a new era of computational chemistry driven by high-throughput and mesoscale all-atom simulations.

Machine-learning interatomic potentials have become indispensable tools in atomistic simulations. The most popular models rely heavily on physical priors, such as locality, smoothness and symmetry, that are assumed to improve the accuracy and transferability of the trained models. However, recent evidence suggests that, in the data-rich regime, unconstrained models that learn symmetry from the data can achieve very competitive accuracy and computational efficiency, without sacrificing stability and generalization power. Many equivariant symmetric architectures historically rely on the assumption that the interatomic potential can be approximated well by a convergentcluster expansion, i.e., a decomposition in terms associated to atomic pairs, triplets, quadruplets, and higher-order tuples. We describe an architecture that incorporates locality, smoothness, and symmetry priors, but that -- thanks to a computationally efficient tensor product formulation -- does not assume low-order truncation of the body-ordered series.

A significant challenge in machine learning, particularly in noisy and low-data environments, lies in effectively incorporating inductive biases to enhance data efficiency and robustness. Despite the success of informed machine learning methods, designing algorithms with explicit inductive biases remains largely a manual process. In this work, we explore how prior knowledge represented in its native formats, e.g. in natural language, can be integrated into machine learning models in an automated manner. Inspired by the learning to learn principles of meta-learning, we consider the approach of learning to integrate knowledge via conditional meta-learning, a paradigm we refer to as informed meta-learning. We introduce and motivate theoretically the principles of informed meta-learning enabling automated and controllable inductive bias selection. To illustrate our claims, we implement an instantiation of informed meta-learning--the Informed Neural Process, and empirically demonstrate the potential benefits and limitations of informed meta-learning in improving data efficiency and generalisation.

We present an attention mechanism inspired from definition of screened Coulomb potential. This attention mechanism was used to interpret the Graph Attention (GAT) model layers and training dataset by using a flexible and scalable framework (CoulGAT) developed for this purpose. Using CoulGAT, a forest of plain and resnet models were trained and characterized using this attention mechanism against CHAMPS dataset. The learnable variables of the attention mechanism are used to extract node-node and node-feature interactions to define an empirical standard model for the graph structure and hidden layer. This representation of graph and hidden layers can be used as a tool to compare different models, optimize hidden layers and extract a compact definition of graph structure of the dataset.

For the real part of the Cauchy-type integral that is known to be the logarithmic potential of the double layer, a necessary and sufficient condition for the continuous extension to the Ahlfors-regular boundary is established.

Previous literature offers limited clues on how to learn a periodic function using modern neural networks. We start with a study of the extrapolation properties of neural networks; we prove and demonstrate experimentally that the standard activations functions, such as ReLU, tanh, sigmoid, along with their variants, all fail to learn to extrapolate simple periodic functions. We hypothesize that this is due to their lack of a "periodic" inductive bias. As a fix of this problem, we propose a new activation, namely, x + sin^2(x), which achieves the desired periodic inductive bias to learn a periodic function while maintaining a favorable optimization property of the ReLU-based activations. Experimentally, we apply the proposed method to temperature and financial data prediction.

In this paper I apply newly-proposed information-theoretic principles to thermodynamic work extraction. I show that if it is possible to extract work deterministically from a physical system prepared in any one of a set of states, then those states must be distinguishable from one another. This result is formulated independently of scale and of particular dynamical laws; it also provides a novel connection between thermodynamics and information theory, established via the law of conservation of energy (rather than the second law of thermodynamics). Albeit compatible with these conclusions, existing thermodynamics approaches cannot provide a result of such generality, because they are scale-dependent (relying on ensembles or coarse-graining) or tied to particular dynamical laws. This paper thus provides a broader foundation for thermodynamics, with implications for the theory of von Neumann's universal constructor

No interatomic potential has offered universality across chemistry, near-first-principles accuracy and the speed of empirical potentials at once. Here we introduce DPA4C, an equivariant potential whose architecture and compressed CUDA operators are co-designed under deployment constraints to pursue accuracy and efficiency together. Five variants spanning a 49-fold parameter range form the high-throughput end of the measured accuracy--throughput frontier. The largest variant approaches the accuracy of the MACE-Omat models at about two orders of magnitude higher measured throughput. The most compact reduces the energy, force and stress errors of the fastest existing universal MLIP by 61.4%, 48.1% and 34.3% at 1.92 times its saturated throughput. All five variants complete multimillion-atom simulations on a single GPU and run molecular dynamics for 2.048 billion atoms on 1,024 16-GB NVIDIA V100 GPUs at 83.3--91.2% weak-scaling efficiency. Compared with the MEAM empirical potential, DPA4C-Nano reaches 1.8 and 2.5 times the saturated throughput in single-GPU scans on the same V100 hardware for diamond carbon and FCC copper, respectively. DPA4C therefore brings quantum-trained universal accuracy into a regime of speed and system size previously associated with empirical potentials.

A cylindrical TM_{0,1,0} mode microwave cavity resonator was excited using a balanced interferometric configuration that allowed manipulation of the electric field and potential within the resonator by adjusting the phase and amplitude of the interferometer arms driving the resonator. With precise tuning of the phase and amplitude, 25 dB suppression of the electric field at the resonance frequency was achieved while simultaneously resonantly enhancing the time-varying electric-scalar potential. Under these conditions, the system demonstrated electromagnetically induced absorption in the cavity response due to the annulment of the electric field at the resonance frequency. This phenomena can be regarded as a form of extreme dispersion, and led to a sharp increase in the cavity phase versus frequency response by an order of magnitude when compared to the cavity Q-factor. This work presents an experimental setup that will allow the electric-scalar Aharonov-Bohm effect to be tested under conditions involving a time-varying electric-scalar potential, without the presence of an electric field or magnetic vector potential, an experiment that has not yet been realised.