Inverse molecular design with diffusion models holds great potential for advancements in material and drug discovery. Despite success in unconditional molecular generation, integrating multiple properties such as synthetic score and gas permeability as condition constraints into diffusion models remains unexplored. We present the Graph Diffusion Transformer (Graph DiT) for multi-conditional molecular generation. Graph DiT integrates an encoder to learn numerical and categorical property representations with the Transformer-based denoiser. Unlike previous graph diffusion models that add noise separately on the atoms and bonds in the forward diffusion process, Graph DiT is trained with a novel graph-dependent noise model for accurate estimation of graph-related noise in molecules.

Large Transformer networks are increasingly used in settings where low inference latency is necessary to enable new applications and improve the end-user experience. However, autoregressive inference is resource intensive and requires parallelism for efficiency. Parallelism introduces collective communication that is both expensive and represents a phase when hardware resources are underutilized. Towards mitigating this, Kraken is an evolution of the standard Transformer architecture that is designed to complement existing tensor parallelism schemes for efficient inference on multi-device systems. By introducing a fixed degree of intra-layer model parallelism, the architecture allows collective operations to be overlapped with compute, decreasing latency and increasing hardware utilization. When trained on OpenWebText, Kraken models reach a similar perplexity as standard Transformers while also preserving their language modeling capabilities as evaluated on the SuperGLUE benchmark. Importantly, when tested on multi-GPU systems using TensorRT-LLM engines, Kraken speeds up Time To First Token by a mean of 35.6% across a range of model sizes, context lengths, and degrees of tensor parallelism.

Large Language Models (LLMs) are distinguished by their massive parameter counts, which typically result in significant redundancy. This work introduces MaskLLM, a learnable pruning method that establishes Semi-structured (or "N:M") Sparsity in LLMs, aimed at reducing computational overhead during inference.

We study the problem of list-decodable linear regression, where an adversary can corrupt a majority of the examples.

Exp. Psychology, Oxford ELSC, HebrewU Department of Computing Brain Mind Institute, EPFL Gatsby Unit, UCL Imperial College London Andrew M. Saxe Christopher Summerfield Ali Hummos

We introduce VideoLISA, a video-based multimodal large language model designed to tackle the problem of language-instructed reasoning segmentation in videos. Leveraging the reasoning capabilities and world knowledge of large language models, and augmented by the Segment Anything Model, VideoLISA generates temporally consistent segmentation masks in videos based on language instructions. Existing image-based methods, such as LISA, struggle with video tasks due to the additional temporal dimension, which requires temporal dynamic understanding and consistent segmentation across frames. VideoLISA addresses these challenges by integrating a Sparse Dense Sampling strategy into the video-LLM, which balances temporal context and spatial detail within computational constraints. Additionally, we propose a One-Token-Seg-All approach using a specially designed token, enabling the model to segment and track objects across multiple frames. Extensive evaluations on diverse benchmarks, including our newly introduced ReasonVOS benchmark, demonstrate VideoLISA's superior performance in video object segmentation tasks involving complex reasoning, temporal understanding, and object tracking. While optimized for videos, VideoLISA also shows promising generalization to image segmentation, revealing its potential as a unified foundation model for language-instructed object segmentation.

Unsupervised domain adaptation (UDA) plays a crucial role in addressing distribution shifts in machine learning. In this work, we improve the theoretical foundations of UDA proposed in Acuna et al. (2021) by refining their f-divergence-based discrepancy and additionally introducing a new measure, f-domain discrepancy (f-DD). By removing the absolute value function and incorporating a scaling parameter, f-DD obtains novel target error and sample complexity bounds, allowing us to recover previous KL-based results and bridging the gap between algorithms and theory presented in Acuna et al. (2021). Using a localization technique, we also develop a fast-rate generalization bound. Empirical results demonstrate the superior performance of f-DD-based learning algorithms over previous works in popular UDA benchmarks.

A simple argument based on the satisfiability of the instance I (see Lemma 2.1 in [37]) along with the definition of x Further, we have the following. It is easy to see that if we choose p 1/2 then letting =1yields (p,) 1/2. Therefore, let us consider 0 apple p apple 1/2. Differentiating w.r.t we obtain, @ (p,) Differentiating the above w.r.t p we find that it is minimized at p = p Observing that (1/3, 2/3) = 4/9 completes the analysis. Our hardness result is via a reduction from the Smooth-Label-Cover problem defined below.

With the proliferation of machine learning applications in the real world, the demand for explaining machine learning predictions continues to grow especially in high-stakes fields. Recent studies have found that interpretation methods can be sensitive and unreliable, where the interpretations can be disturbed by perturbations or transformations of input data. To address this issue, we propose to learn robust interpretations through transformation equivariant regularization in a self-interpretable model. The resulting model is capable of capturing valid interpretations that are equivariant to geometric transformations. Moreover, since our model is self-interpretable, it enables faithful interpretations that reflect the true predictive mechanism. Unlike existing self-interpretable models, which usually sacrifice expressive power for the sake of interpretation quality, our model preserves the high expressive capability comparable to the state-of-the-art deep learning models in complex tasks, while providing visualizable and faithful highquality interpretation. We compare with various related methods and validate the interpretation quality and consistency of our model.

Representations learned by pre-training a neural network on a large dataset are increasingly used successfully to perform a variety of downstream tasks. In this work, we take a closer look at how features are encoded in such pre-trained representations. We find that learned representations in a given layer exhibit a degree of diffuse redundancy, i.e., any randomly chosen subset of neurons in the layer that is larger than a threshold size shares a large degree of similarity with the full layer and is able to perform similarly as the whole layer on a variety of downstream tasks. For example, a linear probe trained on 20% of randomly picked neurons from the penultimate layer of a ResNet50 pre-trained on ImageNet1k achieves an accuracy within 5% of a linear probe trained on the full layer of neurons for downstream CIFAR10 classification. We conduct experiments on different neural architectures (including CNNs and Transformers) pretrained on both ImageNet1k and ImageNet21k and evaluate a variety of downstream tasks taken from the VTAB benchmark. We find that the loss & dataset used during pre-training largely govern the degree of diffuse redundancy and the "critical mass" of neurons needed often depends on the downstream task, suggesting that there is a task-inherent redundancy-performance Pareto frontier. Our findings shed light on the nature of representations learned by pre-trained deep neural networks and suggest that entire layers might not be necessary to perform many downstream tasks. We investigate the potential for exploiting this redundancy to achieve efficient generalization for downstream tasks and also draw caution to certain possible unintended consequences.