Molecular Representation Learning (MRL) has emerged as a powerful tool for drug and materials discovery in a variety of tasks such as virtual screening and inverse design. While there has been a surge of interest in advancing modelcentric techniques, the influence of both data quantity and quality on molecular representations is not yet clearly understood within this field.

Representing 3D scenes from multiview images remains a core challenge in computer vision and graphics, requiring both reliable rendering and reconstruction, which often conflicts due to the mismatched prioritization of image quality over precise underlying scene geometry. Although both neural implicit surfaces and explicit Gaussian primitives have advanced with neural rendering techniques, current methods impose strict constraints on density fields or primitive shapes, which enhances the affinity for geometric reconstruction at the sacrifice of rendering quality. To address this dilemma, we introduce GSDF, a dual-branch architecture combining 3D Gaussian Splatting (3DGS) and neural Signed Distance Fields (SDF). Our approach leverages mutual guidance and joint supervision during the training process to mutually enhance reconstruction and rendering. Specifically, our method guides the Gaussian primitives to locate near potential surfaces and accelerates the SDF convergence. This implicit mutual guidance ensures robustness and accuracy in both synthetic and real-world scenarios. Experimental results demonstrate that our method boosts the SDF optimization process to reconstruct more detailed geometry, while reducing floaters and blurry edge artifacts in rendering by aligning Gaussian primitives with the underlying geometry.

While neural rendering techniques have made significant strides in driving scenarios, existing methods are primarily designed for videos collected by autonomous vehicles. However, these videos are limited in both quantity and diversity compared to dash cam videos, which are more widely used across various types of vehicles and capture a broader range of scenarios. Dash cam videos often suffer from severe obstructions such as reflections and occlusions on the windshields, which significantly impede the application of neural rendering techniques. To address this challenge, we develop DC-Gaussian based on the recent real-time neural rendering technique 3D Gaussian Splatting (3DGS). Our approach includes an adaptive image decomposition module to model reflections and occlusions in a unified manner. Additionally, we introduce illumination-aware obstruction modeling to manage reflections and occlusions under varying lighting conditions. Lastly, we employ a geometry-guided Gaussian enhancement strategy to improve rendering details by incorporating additional geometry priors. Experiments on self-captured and public dash cam videos show that our method not only achieves state-of-the-art performance in novel view synthesis, but also accurately reconstructing captured scenes getting rid of obstructions.

Graph Edit Distance (GED) measures the (dis-)similarity between two given graphs in terms of the minimum-cost edit sequence, which transforms one graph to the other.GED is related to other notions of graph similarity, such as graph and subgraph isomorphism, maximum common subgraph, etc. However, the computation of exact GED is NP-Hard, which has recently motivated the design of neural models for GED estimation.However, they do not explicitly account for edit operations with different costs. In response, we propose $\texttt{GraphEdX}$, a neural GED estimator that can work with general costs specified for the four edit operations, viz., edge deletion, edge addition, node deletion, and node addition.We first present GED as a quadratic assignment problem (QAP) that incorporates these four costs.Then, we represent each graph as a set of node and edge embeddings and use them to design a family of neural set divergence surrogates. We replace the QAP terms corresponding to each operation with their surrogates. Computing such neural set divergence requires aligning nodes and edges of the two graphs.We learn these alignments using a Gumbel-Sinkhorn permutation generator, additionally ensuring that the node and edge alignments are consistent with each other. Moreover, these alignments are cognizant of both the presence and absence of edges between node pairs.Through extensive experiments on several datasets, along with a variety of edit cost settings, we show that $\texttt{GraphEdX}$ consistently outperforms state-of-the-art methods and heuristics in terms of prediction error.

Empirically, large-scale deep learning models often satisfy a neural scaling law: the test error of the trained model improves polynomially as the model size and data size grow. However, conventional wisdom suggests the test error consists of approximation, bias, and variance errors, where the variance error increases with model size. This disagrees with the general form of neural scaling laws, which predict that increasing model size monotonically improves performance.We study the theory of scaling laws in an infinite dimensional linear regression setup. Specifically, we consider a model with $M$ parameters as a linear function of sketched covariates. The model is trained by one-pass stochastic gradient descent (SGD) using $N$ data. Assuming the optimal parameter satisfies a Gaussian prior and the data covariance matrix has a power-law spectrum of degree $a> 1$, we show that the reducible part of the test error is $\Theta(M^{-(a-1)} + N^{-(a-1)/a})$. The variance error, which increases with $M$, is dominated by the other errors due to the implicit regularization of SGD, thus disappearing from the bound. Our theory is consistent with the empirical neural scaling laws and verified by numerical simulation.

We consider the solvable neural scaling model with three parameters: data complexity, target complexity, and model-parameter-count. We use this neural scaling model to derive new predictions about the compute-limited, infinite-data scaling law regime. To train the neural scaling model, we run one-pass stochastic gradient descent on a mean-squared loss. We derive a representation of the loss curves which holds over all iteration counts and improves in accuracy as the model parameter count grows.

We take integrating with a symbolic system further: we use its internal representation as input to the neural model.

Despite the fact that experimental neural scaling laws have substantially guided empirical progress in large-scale machine learning, no existing theory can quantitatively predict the exponents of these important laws for any modern LLM trained on any natural language dataset. We provide the first such theory in the case of data-limited scaling laws. We isolate two key statistical properties of language that alone can predict neural scaling exponents: (i) the decay of pairwise token correlations with time separation between token pairs, and (ii) the decay of the next-token conditional entropy with the length of the conditioning context. We further derive a simple formula in terms of these statistics that predicts data-limited neural scaling exponents from first principles without any free parameters or synthetic data models. Our theory exhibits a remarkable match with experimentally measured neural scaling laws obtained from training GPT-2 and LLaMA style models from scratch on two qualitatively different benchmarks, TinyStories and WikiText.