Language Models (LMs) have greatly influenced diverse domains. However, their inherent limitation in comprehending 3D molecular structures has considerably constrained their potential in the biomolecular domain. To bridge this gap, we focus on 3D molecule-text interpretation, and propose 3D-MoLM: 3D-Molecular Language Modeling. Specifically, 3D-MoLM enables an LM to interpret and analyze 3D molecules by equipping the LM with a 3D molecular encoder. This integration is achieved by a 3D molecule-text projector, bridging the 3D molecular encoder's representation space and the LM's input space. Moreover, to enhance 3D-MoLM's ability of cross-modal molecular understanding and instruction following, we meticulously curated a 3D molecule-centric instruction tuning dataset -- 3D-MoIT. Through 3D molecule-text alignment and 3D molecule-centric instruction tuning, 3D-MoLM establishes an integration of 3D molecular encoder and LM. It significantly surpasses existing baselines on downstream tasks, including molecule-text retrieval, molecule captioning, and more challenging open-text molecular QA tasks, especially focusing on 3D-dependent properties. We release our codes and datasets at //github.com/lsh0520/3D-MoLM.
Sampling theory in fractional Fourier Transform (FrFT) domain has been studied extensively in the last decades. This interest stems from the ability of the FrFT to generalize the traditional Fourier Transform, broadening the traditional concept of bandwidth and accommodating a wider range of functions that may not be bandlimited in the Fourier sense. Beyond bandlimited functions, sampling and recovery of sparse signals has also been studied in the FrFT domain. Existing methods for sparse recovery typically operate in the transform domain, capitalizing on the spectral features of spikes in the FrFT domain. Our paper contributes two new theoretical advancements in this area. First, we introduce a novel time-domain sparse recovery method that avoids the typical bottlenecks of transform domain methods, such as spectral leakage. This method is backed by a sparse sampling theorem applicable to arbitrary FrFT-bandlimited kernels and is validated through a hardware experiment. Second, we present Cram\'er-Rao Bounds for the sparse sampling problem, addressing a gap in existing literature.
Grounding the common-sense reasoning of Large Language Models (LLMs) in physical domains remains a pivotal yet unsolved problem for embodied AI. Whereas prior works have focused on leveraging LLMs directly for planning in symbolic spaces, this work uses LLMs to guide the search of task structures and constraints implicit in multi-step demonstrations. Specifically, we borrow from manipulation planning literature the concept of mode families, which group robot configurations by specific motion constraints, to serve as an abstraction layer between the high-level language representations of an LLM and the low-level physical trajectories of a robot. By replaying a few human demonstrations with synthetic perturbations, we generate coverage over the demonstrations' state space with additional successful executions as well as counterfactuals that fail the task. Our explanation-based learning framework trains an end-to-end differentiable neural network to predict successful trajectories from failures and as a by-product learns classifiers that ground low-level states and images in mode families without dense labeling. The learned grounding classifiers can further be used to translate language plans into reactive policies in the physical domain in an interpretable manner. We show our approach improves the interpretability and reactivity of imitation learning through 2D navigation and simulated and real robot manipulation tasks. Website: //yanweiw.github.io/glide
The Stochastic Gradient Langevin Dynamics (SGLD) are popularly used to approximate Bayesian posterior distributions in statistical learning procedures with large-scale data. As opposed to many usual Markov chain Monte Carlo (MCMC) algorithms, SGLD is not stationary with respect to the posterior distribution; two sources of error appear: The first error is introduced by an Euler--Maruyama discretisation of a Langevin diffusion process, the second error comes from the data subsampling that enables its use in large-scale data settings. In this work, we consider an idealised version of SGLD to analyse the method's pure subsampling error that we then see as a best-case error for diffusion-based subsampling MCMC methods. Indeed, we introduce and study the Stochastic Gradient Langevin Diffusion (SGLDiff), a continuous-time Markov process that follows the Langevin diffusion corresponding to a data subset and switches this data subset after exponential waiting times. There, we show the exponential ergodicity of SLGDiff and that the Wasserstein distance between the posterior and the limiting distribution of SGLDiff is bounded above by a fractional power of the mean waiting time. We bring our results into context with other analyses of SGLD.
In ZK-Rollups, provers spend significant computational resources to generate validity proofs. Their costs should be compensated properly, so a sustainable prover market can form over time. Existing transaction fee mechanisms (TFMs) such as EIP-1559, however, do not work in this setting, as EIP-1559 only generates negligible revenue because of burning, while provers often create or purchase specialized hardware in hopes of creating long-term revenue from proving, somewhat reminiscent of proof-of-work miners in the case of chains like Bitcoin. In this paper, we explore the design of transaction fee mechanisms for prover markets. The desiderata for such mechanisms include efficiency (social welfare is maximized), incentive compatibility (it is rational to bid honestly), collusion resistance (no profitable collusion among provers exists), and off-chain agreement proofness (no profitable collusion between users and provers exists). To demonstrate the difficulties of our new setting, we put forward several simple strawman mechanisms, and show they suffer from notable deficiencies.
While Reinforcement Learning (RL) achieves tremendous success in sequential decision-making problems of many domains, it still faces key challenges of data inefficiency and the lack of interpretability. Interestingly, many researchers have leveraged insights from the causality literature recently, bringing forth flourishing works to unify the merits of causality and address well the challenges from RL. As such, it is of great necessity and significance to collate these Causal Reinforcement Learning (CRL) works, offer a review of CRL methods, and investigate the potential functionality from causality toward RL. In particular, we divide existing CRL approaches into two categories according to whether their causality-based information is given in advance or not. We further analyze each category in terms of the formalization of different models, ranging from the Markov Decision Process (MDP), Partially Observed Markov Decision Process (POMDP), Multi-Arm Bandits (MAB), and Dynamic Treatment Regime (DTR). Moreover, we summarize the evaluation matrices and open sources while we discuss emerging applications, along with promising prospects for the future development of CRL.
Invariant risk minimization (IRM) has recently emerged as a promising alternative for domain generalization. Nevertheless, the loss function is difficult to optimize for nonlinear classifiers and the original optimization objective could fail when pseudo-invariant features and geometric skews exist. Inspired by IRM, in this paper we propose a novel formulation for domain generalization, dubbed invariant information bottleneck (IIB). IIB aims at minimizing invariant risks for nonlinear classifiers and simultaneously mitigating the impact of pseudo-invariant features and geometric skews. Specifically, we first present a novel formulation for invariant causal prediction via mutual information. Then we adopt the variational formulation of the mutual information to develop a tractable loss function for nonlinear classifiers. To overcome the failure modes of IRM, we propose to minimize the mutual information between the inputs and the corresponding representations. IIB significantly outperforms IRM on synthetic datasets, where the pseudo-invariant features and geometric skews occur, showing the effectiveness of proposed formulation in overcoming failure modes of IRM. Furthermore, experiments on DomainBed show that IIB outperforms $13$ baselines by $0.9\%$ on average across $7$ real datasets.
Humans can naturally and effectively find salient regions in complex scenes. Motivated by this observation, attention mechanisms were introduced into computer vision with the aim of imitating this aspect of the human visual system. Such an attention mechanism can be regarded as a dynamic weight adjustment process based on features of the input image. Attention mechanisms have achieved great success in many visual tasks, including image classification, object detection, semantic segmentation, video understanding, image generation, 3D vision, multi-modal tasks and self-supervised learning. In this survey, we provide a comprehensive review of various attention mechanisms in computer vision and categorize them according to approach, such as channel attention, spatial attention, temporal attention and branch attention; a related repository //github.com/MenghaoGuo/Awesome-Vision-Attentions is dedicated to collecting related work. We also suggest future directions for attention mechanism research.
The military is investigating methods to improve communication and agility in its multi-domain operations (MDO). Nascent popularity of Internet of Things (IoT) has gained traction in public and government domains. Its usage in MDO may revolutionize future battlefields and may enable strategic advantage. While this technology offers leverage to military capabilities, it comes with challenges where one is the uncertainty and associated risk. A key question is how can these uncertainties be addressed. Recently published studies proposed information camouflage to transform information from one data domain to another. As this is comparatively a new approach, we investigate challenges of such transformations and how these associated uncertainties can be detected and addressed, specifically unknown-unknowns to improve decision-making.
Graph Neural Networks (GNNs) have recently become increasingly popular due to their ability to learn complex systems of relations or interactions arising in a broad spectrum of problems ranging from biology and particle physics to social networks and recommendation systems. Despite the plethora of different models for deep learning on graphs, few approaches have been proposed thus far for dealing with graphs that present some sort of dynamic nature (e.g. evolving features or connectivity over time). In this paper, we present Temporal Graph Networks (TGNs), a generic, efficient framework for deep learning on dynamic graphs represented as sequences of timed events. Thanks to a novel combination of memory modules and graph-based operators, TGNs are able to significantly outperform previous approaches being at the same time more computationally efficient. We furthermore show that several previous models for learning on dynamic graphs can be cast as specific instances of our framework. We perform a detailed ablation study of different components of our framework and devise the best configuration that achieves state-of-the-art performance on several transductive and inductive prediction tasks for dynamic graphs.
The notion of "in-domain data" in NLP is often over-simplistic and vague, as textual data varies in many nuanced linguistic aspects such as topic, style or level of formality. In addition, domain labels are many times unavailable, making it challenging to build domain-specific systems. We show that massive pre-trained language models implicitly learn sentence representations that cluster by domains without supervision -- suggesting a simple data-driven definition of domains in textual data. We harness this property and propose domain data selection methods based on such models, which require only a small set of in-domain monolingual data. We evaluate our data selection methods for neural machine translation across five diverse domains, where they outperform an established approach as measured by both BLEU and by precision and recall of sentence selection with respect to an oracle.