Anima Anandkumar

Linxi Fan, Guanzhi Wang, Yunfan Jiang et al. · stanford

Autonomous agents have made great strides in specialist domains like Atari games and Go. However, they typically learn tabula rasa in isolated environments with limited and manually conceived objectives, thus failing to generalize across a wide spectrum of tasks and capabilities. Inspired by how humans continually learn and adapt in the open world, we advocate a trinity of ingredients for building generalist agents: 1) an environment that supports a multitude of tasks and goals, 2) a large-scale database of multimodal knowledge, and 3) a flexible and scalable agent architecture. We introduce MineDojo, a new framework built on the popular Minecraft game that features a simulation suite with thousands of diverse open-ended tasks and an internet-scale knowledge base with Minecraft videos, tutorials, wiki pages, and forum discussions. Using MineDojo's data, we propose a novel agent learning algorithm that leverages large pre-trained video-language models as a learned reward function. Our agent is able to solve a variety of open-ended tasks specified in free-form language without any manually designed dense shaping reward. We open-source the simulation suite, knowledge bases, algorithm implementation, and pretrained models (https://minedojo.org) to promote research towards the goal of generally capable embodied agents.

Boxin Wang, Wei Ping, Peng Xu et al. · nvidia

Large decoder-only language models (LMs) can be largely improved in terms of perplexity by retrieval (e.g., RETRO), but its impact on text generation quality and downstream task accuracy is unclear. Thus, it is still an open question: shall we pretrain large autoregressive LMs with retrieval? To answer it, we perform a comprehensive study on a scalable pre-trained retrieval-augmented LM (i.e., RETRO) compared with standard GPT and retrieval-augmented GPT incorporated at fine-tuning or inference stages. We first provide the recipe to reproduce RETRO up to 9.5B parameters while retrieving a text corpus with 330B tokens. Based on that, we have the following novel findings: i) RETRO outperforms GPT on text generation with much less degeneration (i.e., repetition), moderately higher factual accuracy, and slightly lower toxicity with a nontoxic retrieval database. ii) On the LM Evaluation Harness benchmark, RETRO largely outperforms GPT on knowledge-intensive tasks, but is on par with GPT on other tasks. Furthermore, we introduce a simple variant of the model, RETRO++, which largely improves open-domain QA results of original RETRO (e.g., EM score +8.6 on Natural Question) and significantly outperforms retrieval-augmented GPT in both fine-tuning and zero-shot evaluation settings. Our findings highlight the promising direction of pretraining autoregressive LMs with retrieval as future foundation models. We release our code and model at: https://github.com/NVIDIA/Megatron-LM/blob/main/tools/retro/README.md

Shikun Liu, Linxi Fan, Edward Johns et al. · stanford

Recent vision-language models have shown impressive multi-modal generation capabilities. However, typically they require training huge models on massive datasets. As a more scalable alternative, we introduce Prismer, a data- and parameter-efficient vision-language model that leverages an ensemble of task-specific experts. Prismer only requires training of a small number of components, with the majority of network weights inherited from multiple readily-available, pre-trained experts, and kept frozen during training. By leveraging experts from a wide range of domains, we show Prismer can efficiently pool this expert knowledge and adapt it to various vision-language reasoning tasks. In our experiments, we show that Prismer achieves fine-tuned and few-shot learning performance which is competitive with current state-of-the-arts, whilst requiring up to two orders of magnitude less training data. Code is available at https://github.com/NVlabs/prismer.

Yunfan Jiang, Agrim Gupta, Zichen Zhang et al. · stanford

Prompt-based learning has emerged as a successful paradigm in natural language processing, where a single general-purpose language model can be instructed to perform any task specified by input prompts. Yet task specification in robotics comes in various forms, such as imitating one-shot demonstrations, following language instructions, and reaching visual goals. They are often considered different tasks and tackled by specialized models. We show that a wide spectrum of robot manipulation tasks can be expressed with multimodal prompts, interleaving textual and visual tokens. Accordingly, we develop a new simulation benchmark that consists of thousands of procedurally-generated tabletop tasks with multimodal prompts, 600K+ expert trajectories for imitation learning, and a four-level evaluation protocol for systematic generalization. We design a transformer-based robot agent, VIMA, that processes these prompts and outputs motor actions autoregressively. VIMA features a recipe that achieves strong model scalability and data efficiency. It outperforms alternative designs in the hardest zero-shot generalization setting by up to $2.9\times$ task success rate given the same training data. With $10\times$ less training data, VIMA still performs $2.7\times$ better than the best competing variant. Code and video demos are available at https://vimalabs.github.io/

Yiming Li, Zhiding Yu, Christopher Choy et al.

Humans can easily imagine the complete 3D geometry of occluded objects and scenes. This appealing ability is vital for recognition and understanding. To enable such capability in AI systems, we propose VoxFormer, a Transformer-based semantic scene completion framework that can output complete 3D volumetric semantics from only 2D images. Our framework adopts a two-stage design where we start from a sparse set of visible and occupied voxel queries from depth estimation, followed by a densification stage that generates dense 3D voxels from the sparse ones. A key idea of this design is that the visual features on 2D images correspond only to the visible scene structures rather than the occluded or empty spaces. Therefore, starting with the featurization and prediction of the visible structures is more reliable. Once we obtain the set of sparse queries, we apply a masked autoencoder design to propagate the information to all the voxels by self-attention. Experiments on SemanticKITTI show that VoxFormer outperforms the state of the art with a relative improvement of 20.0% in geometry and 18.1% in semantics and reduces GPU memory during training to less than 16GB. Our code is available on https://github.com/NVlabs/VoxFormer.

Kaiyu Yang, Aidan M. Swope, Alex Gu et al.

Large language models (LLMs) have shown promise in proving formal theorems using proof assistants such as Lean. However, existing methods are difficult to reproduce or build on, due to private code, data, and large compute requirements. This has created substantial barriers to research on machine learning methods for theorem proving. This paper removes these barriers by introducing LeanDojo: an open-source Lean playground consisting of toolkits, data, models, and benchmarks. LeanDojo extracts data from Lean and enables interaction with the proof environment programmatically. It contains fine-grained annotations of premises in proofs, providing valuable data for premise selection: a key bottleneck in theorem proving. Using this data, we develop ReProver (Retrieval-Augmented Prover): an LLM-based prover augmented with retrieval for selecting premises from a vast math library. It is inexpensive and needs only one GPU week of training. Our retriever leverages LeanDojo's program analysis capability to identify accessible premises and hard negative examples, which makes retrieval much more effective. Furthermore, we construct a new benchmark consisting of 98,734 theorems and proofs extracted from Lean's math library. It features challenging data split requiring the prover to generalize to theorems relying on novel premises that are never used in training. We use this benchmark for training and evaluation, and experimental results demonstrate the effectiveness of ReProver over non-retrieval baselines and GPT-4. We thus provide the first set of open-source LLM-based theorem provers without any proprietary datasets and release it under a permissive MIT license to facilitate further research.

Xuan Zhang, Limei Wang, Jacob Helwig et al. · cambridge, mit

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This work aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science.

Daquan Zhou, Zhiding Yu, Enze Xie et al.

Recent studies show that Vision Transformers(ViTs) exhibit strong robustness against various corruptions. Although this property is partly attributed to the self-attention mechanism, there is still a lack of systematic understanding. In this paper, we examine the role of self-attention in learning robust representations. Our study is motivated by the intriguing properties of the emerging visual grouping in Vision Transformers, which indicates that self-attention may promote robustness through improved mid-level representations. We further propose a family of fully attentional networks (FANs) that strengthen this capability by incorporating an attentional channel processing design. We validate the design comprehensively on various hierarchical backbones. Our model achieves a state-of-the-art 87.1% accuracy and 35.8% mCE on ImageNet-1k and ImageNet-C with 76.8M parameters. We also demonstrate state-of-the-art accuracy and robustness in two downstream tasks: semantic segmentation and object detection. Code is available at: https://github.com/NVlabs/FAN.

Rafal Kocielnik, Shrimai Prabhumoye, Vivian Zhang et al. · uw

Pretrained Language Models (PLMs) harbor inherent social biases that can result in harmful real-world implications. Such social biases are measured through the probability values that PLMs output for different social groups and attributes appearing in a set of test sentences. However, bias testing is currently cumbersome since the test sentences are generated either from a limited set of manual templates or need expensive crowd-sourcing. We instead propose using ChatGPT for the controllable generation of test sentences, given any arbitrary user-specified combination of social groups and attributes appearing in the test sentences. When compared to template-based methods, our approach using ChatGPT for test sentence generation is superior in detecting social bias, especially in challenging settings such as intersectional biases. We present an open-source comprehensive bias testing framework (BiasTestGPT), hosted on HuggingFace, that can be plugged into any open-source PLM for bias testing. User testing with domain experts from various fields has shown their interest in being able to test modern AI for social biases. Our tool has significantly improved their awareness of such biases in PLMs, proving to be learnable and user-friendly. We thus enable seamless open-ended social bias testing of PLMs by domain experts through an automatic large-scale generation of diverse test sentences for any combination of social categories and attributes.

Zichao Wang, Weili Nie, Zhuoran Qiao et al.

Generating new molecules with specified chemical and biological properties via generative models has emerged as a promising direction for drug discovery. However, existing methods require extensive training/fine-tuning with a large dataset, often unavailable in real-world generation tasks. In this work, we propose a new retrieval-based framework for controllable molecule generation. We use a small set of exemplar molecules, i.e., those that (partially) satisfy the design criteria, to steer the pre-trained generative model towards synthesizing molecules that satisfy the given design criteria. We design a retrieval mechanism that retrieves and fuses the exemplar molecules with the input molecule, which is trained by a new self-supervised objective that predicts the nearest neighbor of the input molecule. We also propose an iterative refinement process to dynamically update the generated molecules and retrieval database for better generalization. Our approach is agnostic to the choice of generative models and requires no task-specific fine-tuning. On various tasks ranging from simple design criteria to a challenging real-world scenario for designing lead compounds that bind to the SARS-CoV-2 main protease, we demonstrate our approach extrapolates well beyond the retrieval database, and achieves better performance and wider applicability than previous methods. Code is available at https://github.com/NVlabs/RetMol.

Yecheng Jason Ma, William Liang, Guanzhi Wang et al.

Large Language Models (LLMs) have excelled as high-level semantic planners for sequential decision-making tasks. However, harnessing them to learn complex low-level manipulation tasks, such as dexterous pen spinning, remains an open problem. We bridge this fundamental gap and present Eureka, a human-level reward design algorithm powered by LLMs. Eureka exploits the remarkable zero-shot generation, code-writing, and in-context improvement capabilities of state-of-the-art LLMs, such as GPT-4, to perform evolutionary optimization over reward code. The resulting rewards can then be used to acquire complex skills via reinforcement learning. Without any task-specific prompting or pre-defined reward templates, Eureka generates reward functions that outperform expert human-engineered rewards. In a diverse suite of 29 open-source RL environments that include 10 distinct robot morphologies, Eureka outperforms human experts on 83% of the tasks, leading to an average normalized improvement of 52%. The generality of Eureka also enables a new gradient-free in-context learning approach to reinforcement learning from human feedback (RLHF), readily incorporating human inputs to improve the quality and the safety of the generated rewards without model updating. Finally, using Eureka rewards in a curriculum learning setting, we demonstrate for the first time, a simulated Shadow Hand capable of performing pen spinning tricks, adeptly manipulating a pen in circles at rapid speed.

Zhuolin Yang, Wei Ping, Zihan Liu et al. · stanford

Augmenting pretrained language models (LMs) with a vision encoder (e.g., Flamingo) has obtained the state-of-the-art results in image-to-text generation. However, these models store all the knowledge within their parameters, thus often requiring enormous model parameters to model the abundant visual concepts and very rich textual descriptions. Additionally, they are inefficient in incorporating new data, requiring a computational-expensive fine-tuning process. In this work, we introduce a Retrieval-augmented Visual Language Model, Re-ViLM, built upon the Flamingo, that supports retrieving the relevant knowledge from the external database for zero and in-context few-shot image-to-text generations. By storing certain knowledge explicitly in the external database, our approach reduces the number of model parameters and can easily accommodate new data during evaluation by simply updating the database. We also construct an interleaved image and text data that facilitates in-context few-shot learning capabilities. We demonstrate that Re-ViLM significantly boosts performance for image-to-text generation tasks, especially for zero-shot and few-shot generation in out-of-domain settings with 4 times less parameters compared with baseline methods.

Zhiqi Li, Zhiding Yu, Wenhai Wang et al.

View Transformation Module (VTM), where transformations happen between multi-view image features and Bird-Eye-View (BEV) representation, is a crucial step in camera-based BEV perception systems. Currently, the two most prominent VTM paradigms are forward projection and backward projection. Forward projection, represented by Lift-Splat-Shoot, leads to sparsely projected BEV features without post-processing. Backward projection, with BEVFormer being an example, tends to generate false-positive BEV features from incorrect projections due to the lack of utilization on depth. To address the above limitations, we propose a novel forward-backward view transformation module. Our approach compensates for the deficiencies in both existing methods, allowing them to enhance each other to obtain higher quality BEV representations mutually. We instantiate the proposed module with FB-BEV, which achieves a new state-of-the-art result of 62.4% NDS on the nuScenes test set. Code and models are available at https://github.com/NVlabs/FB-BEV.

De-An Huang, Zhiding Yu, Anima Anandkumar

We propose MinVIS, a minimal video instance segmentation (VIS) framework that achieves state-of-the-art VIS performance with neither video-based architectures nor training procedures. By only training a query-based image instance segmentation model, MinVIS outperforms the previous best result on the challenging Occluded VIS dataset by over 10% AP. Since MinVIS treats frames in training videos as independent images, we can drastically sub-sample the annotated frames in training videos without any modifications. With only 1% of labeled frames, MinVIS outperforms or is comparable to fully-supervised state-of-the-art approaches on YouTube-VIS 2019/2021. Our key observation is that queries trained to be discriminative between intra-frame object instances are temporally consistent and can be used to track instances without any manually designed heuristics. MinVIS thus has the following inference pipeline: we first apply the trained query-based image instance segmentation to video frames independently. The segmented instances are then tracked by bipartite matching of the corresponding queries. This inference is done in an online fashion and does not need to process the whole video at once. MinVIS thus has the practical advantages of reducing both the labeling costs and the memory requirements, while not sacrificing the VIS performance. Code is available at: https://github.com/NVlabs/MinVIS

Chulin Xie, De-An Huang, Wenda Chu et al.

Personalized Federated Learning (pFL) has emerged as a promising solution to tackle data heterogeneity across clients in FL. However, existing pFL methods either (1) introduce high communication and computation costs or (2) overfit to local data, which can be limited in scope, and are vulnerable to evolved test samples with natural shifts. In this paper, we propose PerAda, a parameter-efficient pFL framework that reduces communication and computational costs and exhibits superior generalization performance, especially under test-time distribution shifts. PerAda reduces the costs by leveraging the power of pretrained models and only updates and communicates a small number of additional parameters from adapters. PerAda has good generalization since it regularizes each client's personalized adapter with a global adapter, while the global adapter uses knowledge distillation to aggregate generalized information from all clients. Theoretically, we provide generalization bounds to explain why PerAda improves generalization, and we prove its convergence to stationary points under non-convex settings. Empirically, PerAda demonstrates competitive personalized performance (+4.85% on CheXpert) and enables better out-of-distribution generalization (+5.23% on CIFAR-10-C) on different datasets across natural and medical domains compared with baselines, while only updating 12.6% of parameters per model based on the adapter. Our code is available at https://github.com/NVlabs/PerAda.

Junfei Xiao, Zhichao Xu, Shiyi Lan et al.

This report describes the winning solution to the Robust Vision Challenge (RVC) semantic segmentation track at ECCV 2022. Our method adopts the FAN-B-Hybrid model as the encoder and uses SegFormer as the segmentation framework. The model is trained on a composite dataset consisting of images from 9 datasets (ADE20K, Cityscapes, Mapillary Vistas, ScanNet, VIPER, WildDash 2, IDD, BDD, and COCO) with a simple dataset balancing strategy. All the original labels are projected to a 256-class unified label space, and the model is trained using a cross-entropy loss. Without significant hyperparameter tuning or any specific loss weighting, our solution ranks the first place on all the testing semantic segmentation benchmarks from multiple domains (ADE20K, Cityscapes, Mapillary Vistas, ScanNet, VIPER, and WildDash 2). The proposed method can serve as a strong baseline for the multi-domain segmentation task and benefit future works. Code will be available at https://github.com/lambert-x/RVC_Segmentation.

Weili Nie, Brandon Guo, Yujia Huang et al.

Adversarial purification refers to a class of defense methods that remove adversarial perturbations using a generative model. These methods do not make assumptions on the form of attack and the classification model, and thus can defend pre-existing classifiers against unseen threats. However, their performance currently falls behind adversarial training methods. In this work, we propose DiffPure that uses diffusion models for adversarial purification: Given an adversarial example, we first diffuse it with a small amount of noise following a forward diffusion process, and then recover the clean image through a reverse generative process. To evaluate our method against strong adaptive attacks in an efficient and scalable way, we propose to use the adjoint method to compute full gradients of the reverse generative process. Extensive experiments on three image datasets including CIFAR-10, ImageNet and CelebA-HQ with three classifier architectures including ResNet, WideResNet and ViT demonstrate that our method achieves the state-of-the-art results, outperforming current adversarial training and adversarial purification methods, often by a large margin. Project page: https://diffpure.github.io.

Zongyi Li, Daniel Zhengyu Huang, Burigede Liu et al.

Deep learning surrogate models have shown promise in solving partial differential equations (PDEs). Among them, the Fourier neural operator (FNO) achieves good accuracy, and is significantly faster compared to numerical solvers, on a variety of PDEs, such as fluid flows. However, the FNO uses the Fast Fourier transform (FFT), which is limited to rectangular domains with uniform grids. In this work, we propose a new framework, viz., geo-FNO, to solve PDEs on arbitrary geometries. Geo-FNO learns to deform the input (physical) domain, which may be irregular, into a latent space with a uniform grid. The FNO model with the FFT is applied in the latent space. The resulting geo-FNO model has both the computation efficiency of FFT and the flexibility of handling arbitrary geometries. Our geo-FNO is also flexible in terms of its input formats, viz., point clouds, meshes, and design parameters are all valid inputs. We consider a variety of PDEs such as the Elasticity, Plasticity, Euler's, and Navier-Stokes equations, and both forward modeling and inverse design problems. Geo-FNO is $10^5$ times faster than the standard numerical solvers and twice more accurate compared to direct interpolation on existing ML-based PDE solvers such as the standard FNO.

Shuaiwen Leon Song, Bonnie Kruft, Minjia Zhang et al. · microsoft-research

In the upcoming decade, deep learning may revolutionize the natural sciences, enhancing our capacity to model and predict natural occurrences. This could herald a new era of scientific exploration, bringing significant advancements across sectors from drug development to renewable energy. To answer this call, we present DeepSpeed4Science initiative (deepspeed4science.ai) which aims to build unique capabilities through AI system technology innovations to help domain experts to unlock today's biggest science mysteries. By leveraging DeepSpeed's current technology pillars (training, inference and compression) as base technology enablers, DeepSpeed4Science will create a new set of AI system technologies tailored for accelerating scientific discoveries by addressing their unique complexity beyond the common technical approaches used for accelerating generic large language models (LLMs). In this paper, we showcase the early progress we made with DeepSpeed4Science in addressing two of the critical system challenges in structural biology research.

Enze Xie, Zhiding Yu, Daquan Zhou et al.

In this paper, we propose M$^2$BEV, a unified framework that jointly performs 3D object detection and map segmentation in the Birds Eye View~(BEV) space with multi-camera image inputs. Unlike the majority of previous works which separately process detection and segmentation, M$^2$BEV infers both tasks with a unified model and improves efficiency. M$^2$BEV efficiently transforms multi-view 2D image features into the 3D BEV feature in ego-car coordinates. Such BEV representation is important as it enables different tasks to share a single encoder. Our framework further contains four important designs that benefit both accuracy and efficiency: (1) An efficient BEV encoder design that reduces the spatial dimension of a voxel feature map. (2) A dynamic box assignment strategy that uses learning-to-match to assign ground-truth 3D boxes with anchors. (3) A BEV centerness re-weighting that reinforces with larger weights for more distant predictions, and (4) Large-scale 2D detection pre-training and auxiliary supervision. We show that these designs significantly benefit the ill-posed camera-based 3D perception tasks where depth information is missing. M$^2$BEV is memory efficient, allowing significantly higher resolution images as input, with faster inference speed. Experiments on nuScenes show that M$^2$BEV achieves state-of-the-art results in both 3D object detection and BEV segmentation, with the best single model achieving 42.5 mAP and 57.0 mIoU in these two tasks, respectively.

Manli Shu, Weili Nie, De-An Huang et al.

Pre-trained vision-language models (e.g., CLIP) have shown promising zero-shot generalization in many downstream tasks with properly designed text prompts. Instead of relying on hand-engineered prompts, recent works learn prompts using the training data from downstream tasks. While effective, training on domain-specific data reduces a model's generalization capability to unseen new domains. In this work, we propose test-time prompt tuning (TPT), a method that can learn adaptive prompts on the fly with a single test sample. For image classification, TPT optimizes the prompt by minimizing the entropy with confidence selection so that the model has consistent predictions across different augmented views of each test sample. In evaluating generalization to natural distribution shifts, TPT improves the zero-shot top-1 accuracy of CLIP by 3.6% on average, surpassing previous prompt tuning approaches that require additional task-specific training data. In evaluating cross-dataset generalization with unseen categories, TPT performs on par with the state-of-the-art approaches that use additional training data. Project page: https://azshue.github.io/TPT.

Kamyar Azizzadenesheli, Nikola Kovachki, Zongyi Li et al.

Scientific discovery and engineering design are currently limited by the time and cost of physical experiments, selected mostly through trial-and-error and intuition that require deep domain expertise. Numerical simulations present an alternative to physical experiments but are usually infeasible for complex real-world domains due to the computational requirements of existing numerical methods. Artificial intelligence (AI) presents a potential paradigm shift by developing fast data-driven surrogate models. In particular, an AI framework, known as Neural Operators, presents a principled framework for learning mappings between functions defined on continuous domains, e.g., spatiotemporal processes and partial differential equations (PDE). They can extrapolate and predict solutions at new locations unseen during training, i.e., perform zero-shot super-resolution. Neural Operators can augment or even replace existing simulators in many applications, such as computational fluid dynamics, weather forecasting, and material modeling, while being 4-5 orders of magnitude faster. Further, Neural Operators can be integrated with physics and other domain constraints enforced at finer resolutions to obtain high-fidelity solutions and good generalization. Since Neural Operators are differentiable, they can directly optimize parameters for inverse design and other inverse problems. We believe that Neural Operators present a transformative approach to simulation and design, enabling rapid research and development.

Boris Bonev, Thorsten Kurth, Christian Hundt et al.

Fourier Neural Operators (FNOs) have proven to be an efficient and effective method for resolution-independent operator learning in a broad variety of application areas across scientific machine learning. A key reason for their success is their ability to accurately model long-range dependencies in spatio-temporal data by learning global convolutions in a computationally efficient manner. To this end, FNOs rely on the discrete Fourier transform (DFT), however, DFTs cause visual and spectral artifacts as well as pronounced dissipation when learning operators in spherical coordinates since they incorrectly assume a flat geometry. To overcome this limitation, we generalize FNOs on the sphere, introducing Spherical FNOs (SFNOs) for learning operators on spherical geometries. We apply SFNOs to forecasting atmospheric dynamics, and demonstrate stable auto\-regressive rollouts for a year of simulated time (1,460 steps), while retaining physically plausible dynamics. The SFNO has important implications for machine learning-based simulation of climate dynamics that could eventually help accelerate our response to climate change.

Michael O'Connell, Guanya Shi, Xichen Shi et al.

Executing safe and precise flight maneuvers in dynamic high-speed winds is important for the ongoing commoditization of uninhabited aerial vehicles (UAVs). However, because the relationship between various wind conditions and its effect on aircraft maneuverability is not well understood, it is challenging to design effective robot controllers using traditional control design methods. We present Neural-Fly, a learning-based approach that allows rapid online adaptation by incorporating pretrained representations through deep learning. Neural-Fly builds on two key observations that aerodynamics in different wind conditions share a common representation and that the wind-specific part lies in a low-dimensional space. To that end, Neural-Fly uses a proposed learning algorithm, domain adversarially invariant meta-learning (DAIML), to learn the shared representation, only using 12 minutes of flight data. With the learned representation as a basis, Neural-Fly then uses a composite adaptation law to update a set of linear coefficients for mixing the basis elements. When evaluated under challenging wind conditions generated with the Caltech Real Weather Wind Tunnel, with wind speeds up to 43.6 kilometers/hour (12.1 meters/second), Neural-Fly achieves precise flight control with substantially smaller tracking error than state-of-the-art nonlinear and adaptive controllers. In addition to strong empirical performance, the exponential stability of Neural-Fly results in robustness guarantees. Last, our control design extrapolates to unseen wind conditions, is shown to be effective for outdoor flights with only onboard sensors, and can transfer across drones with minimal performance degradation.

Shengchao Liu, Weili Nie, Chengpeng Wang et al.

There is increasing adoption of artificial intelligence in drug discovery. However, existing studies use machine learning to mainly utilize the chemical structures of molecules but ignore the vast textual knowledge available in chemistry. Incorporating textual knowledge enables us to realize new drug design objectives, adapt to text-based instructions and predict complex biological activities. Here we present a multi-modal molecule structure-text model, MoleculeSTM, by jointly learning molecules' chemical structures and textual descriptions via a contrastive learning strategy. To train MoleculeSTM, we construct a large multi-modal dataset, namely, PubChemSTM, with over 280,000 chemical structure-text pairs. To demonstrate the effectiveness and utility of MoleculeSTM, we design two challenging zero-shot tasks based on text instructions, including structure-text retrieval and molecule editing. MoleculeSTM has two main properties: open vocabulary and compositionality via natural language. In experiments, MoleculeSTM obtains the state-of-the-art generalization ability to novel biochemical concepts across various benchmarks.

Guan-Horng Liu, Arash Vahdat, De-An Huang et al.

We propose Image-to-Image Schrödinger Bridge (I$^2$SB), a new class of conditional diffusion models that directly learn the nonlinear diffusion processes between two given distributions. These diffusion bridges are particularly useful for image restoration, as the degraded images are structurally informative priors for reconstructing the clean images. I$^2$SB belongs to a tractable class of Schrödinger bridge, the nonlinear extension to score-based models, whose marginal distributions can be computed analytically given boundary pairs. This results in a simulation-free framework for nonlinear diffusions, where the I$^2$SB training becomes scalable by adopting practical techniques used in standard diffusion models. We validate I$^2$SB in solving various image restoration tasks, including inpainting, super-resolution, deblurring, and JPEG restoration on ImageNet 256x256 and show that I$^2$SB surpasses standard conditional diffusion models with more interpretable generative processes. Moreover, I$^2$SB matches the performance of inverse methods that additionally require the knowledge of the corruption operators. Our work opens up new algorithmic opportunities for developing efficient nonlinear diffusion models on a large scale. scale. Project page and codes: https://i2sb.github.io/

Hongkai Zheng, Weili Nie, Arash Vahdat et al.

Diffusion models have found widespread adoption in various areas. However, their sampling process is slow because it requires hundreds to thousands of network evaluations to emulate a continuous process defined by differential equations. In this work, we use neural operators, an efficient method to solve the probability flow differential equations, to accelerate the sampling process of diffusion models. Compared to other fast sampling methods that have a sequential nature, we are the first to propose a parallel decoding method that generates images with only one model forward pass. We propose diffusion model sampling with neural operator (DSNO) that maps the initial condition, i.e., Gaussian distribution, to the continuous-time solution trajectory of the reverse diffusion process. To model the temporal correlations along the trajectory, we introduce temporal convolution layers that are parameterized in the Fourier space into the given diffusion model backbone. We show our method achieves state-of-the-art FID of 3.78 for CIFAR-10 and 7.83 for ImageNet-64 in the one-model-evaluation setting.

Zhuoran Qiao, Weili Nie, Arash Vahdat et al.

The binding complexes formed by proteins and small molecule ligands are ubiquitous and critical to life. Despite recent advancements in protein structure prediction, existing algorithms are so far unable to systematically predict the binding ligand structures along with their regulatory effects on protein folding. To address this discrepancy, we present NeuralPLexer, a computational approach that can directly predict protein-ligand complex structures solely using protein sequence and ligand molecular graph inputs. NeuralPLexer adopts a deep generative model to sample the 3D structures of the binding complex and their conformational changes at an atomistic resolution. The model is based on a diffusion process that incorporates essential biophysical constraints and a multi-scale geometric deep learning system to iteratively sample residue-level contact maps and all heavy-atom coordinates in a hierarchical manner. NeuralPLexer achieves state-of-the-art performance compared to all existing methods on benchmarks for both protein-ligand blind docking and flexible binding site structure recovery. Moreover, owing to its specificity in sampling both ligand-free-state and ligand-bound-state ensembles, NeuralPLexer consistently outperforms AlphaFold2 in terms of global protein structure accuracy on both representative structure pairs with large conformational changes (average TM-score=0.93) and recently determined ligand-binding proteins (average TM-score=0.89). Case studies reveal that the predicted conformational variations are consistent with structure determination experiments for important targets, including human KRAS$^\textrm{G12C}$, ketol-acid reductoisomerase, and purine GPCRs. Our study suggests that a data-driven approach can capture the structural cooperativity between proteins and small molecules, showing promise in accelerating the design of enzymes, drug molecules, and beyond.

Hongkai Zheng, Weili Nie, Arash Vahdat et al.

We propose an efficient approach to train large diffusion models with masked transformers. While masked transformers have been extensively explored for representation learning, their application to generative learning is less explored in the vision domain. Our work is the first to exploit masked training to reduce the training cost of diffusion models significantly. Specifically, we randomly mask out a high proportion (e.g., 50%) of patches in diffused input images during training. For masked training, we introduce an asymmetric encoder-decoder architecture consisting of a transformer encoder that operates only on unmasked patches and a lightweight transformer decoder on full patches. To promote a long-range understanding of full patches, we add an auxiliary task of reconstructing masked patches to the denoising score matching objective that learns the score of unmasked patches. Experiments on ImageNet-256x256 and ImageNet-512x512 show that our approach achieves competitive and even better generative performance than the state-of-the-art Diffusion Transformer (DiT) model, using only around 30% of its original training time. Thus, our method shows a promising way of efficiently training large transformer-based diffusion models without sacrificing the generative performance.

Gege Wen, Zongyi Li, Qirui Long et al.

Carbon capture and storage (CCS) plays an essential role in global decarbonization. Scaling up CCS deployment requires accurate and high-resolution modeling of the storage reservoir pressure buildup and the gaseous plume migration. However, such modeling is very challenging at scale due to the high computational costs of existing numerical methods. This challenge leads to significant uncertainties in evaluating storage opportunities, which can delay the pace of large-scale CCS deployment. We introduce Nested Fourier Neural Operator (FNO), a machine-learning framework for high-resolution dynamic 3D CO2 storage modeling at a basin scale. Nested FNO produces forecasts at different refinement levels using a hierarchy of FNOs and speeds up flow prediction nearly 700,000 times compared to existing methods. By learning the solution operator for the family of governing partial differential equations, Nested FNO creates a general-purpose numerical simulator alternative for CO2 storage with diverse reservoir conditions, geological heterogeneity, and injection schemes. Our framework enables unprecedented real-time modeling and probabilistic simulations that can support the scale-up of global CCS deployment.

Bokui Shen, Zhenyu Jiang, Christopher Choy et al.

Manipulating volumetric deformable objects in the real world, like plush toys and pizza dough, bring substantial challenges due to infinite shape variations, non-rigid motions, and partial observability. We introduce ACID, an action-conditional visual dynamics model for volumetric deformable objects based on structured implicit neural representations. ACID integrates two new techniques: implicit representations for action-conditional dynamics and geodesics-based contrastive learning. To represent deformable dynamics from partial RGB-D observations, we learn implicit representations of occupancy and flow-based forward dynamics. To accurately identify state change under large non-rigid deformations, we learn a correspondence embedding field through a novel geodesics-based contrastive loss. To evaluate our approach, we develop a simulation framework for manipulating complex deformable shapes in realistic scenes and a benchmark containing over 17,000 action trajectories with six types of plush toys and 78 variants. Our model achieves the best performance in geometry, correspondence, and dynamics predictions over existing approaches. The ACID dynamics models are successfully employed to goal-conditioned deformable manipulation tasks, resulting in a 30% increase in task success rate over the strongest baseline. Furthermore, we apply the simulation-trained ACID model directly to real-world objects and show success in manipulating them into target configurations. For more results and information, please visit https://b0ku1.github.io/acid/ .

Chaowei Xiao, Zhongzhu Chen, Kun Jin et al.

Diffusion models have been recently employed to improve certified robustness through the process of denoising. However, the theoretical understanding of why diffusion models are able to improve the certified robustness is still lacking, preventing from further improvement. In this study, we close this gap by analyzing the fundamental properties of diffusion models and establishing the conditions under which they can enhance certified robustness. This deeper understanding allows us to propose a new method DensePure, designed to improve the certified robustness of a pretrained model (i.e. classifier). Given an (adversarial) input, DensePure consists of multiple runs of denoising via the reverse process of the diffusion model (with different random seeds) to get multiple reversed samples, which are then passed through the classifier, followed by majority voting of inferred labels to make the final prediction. This design of using multiple runs of denoising is informed by our theoretical analysis of the conditional distribution of the reversed sample. Specifically, when the data density of a clean sample is high, its conditional density under the reverse process in a diffusion model is also high; thus sampling from the latter conditional distribution can purify the adversarial example and return the corresponding clean sample with a high probability. By using the highest density point in the conditional distribution as the reversed sample, we identify the robust region of a given instance under the diffusion model's reverse process. We show that this robust region is a union of multiple convex sets, and is potentially much larger than the robust regions identified in previous works. In practice, DensePure can approximate the label of the high density region in the conditional distribution so that it can enhance certified robustness.

Mucong Ding, Chenghao Deng, Jocelyn Choo et al.

While generalization over tasks from easy to hard is crucial to profile language models (LLMs), the datasets with fine-grained difficulty annotations for each problem across a broad range of complexity are still blank. Aiming to address this limitation, we present Easy2Hard-Bench, a consistently formatted collection of 6 benchmark datasets spanning various domains, such as mathematics and programming problems, chess puzzles, and reasoning questions. Each problem within these datasets is annotated with numerical difficulty scores. To systematically estimate problem difficulties, we collect abundant performance data on attempts to each problem by humans in the real world or LLMs on the prominent leaderboard. Leveraging the rich performance data, we apply well-established difficulty ranking systems, such as Item Response Theory (IRT) and Glicko-2 models, to uniformly assign numerical difficulty scores to problems. Moreover, datasets in Easy2Hard-Bench distinguish themselves from previous collections by a higher proportion of challenging problems. Through extensive experiments with six state-of-the-art LLMs, we provide a comprehensive analysis of their performance and generalization capabilities across varying levels of difficulty, with the aim of inspiring future research in LLM generalization. The datasets are available at https://huggingface.co/datasets/furonghuang-lab/Easy2Hard-Bench.

Yulong Cao, Chaowei Xiao, Anima Anandkumar et al.

Trajectory prediction is essential for autonomous vehicles (AVs) to plan correct and safe driving behaviors. While many prior works aim to achieve higher prediction accuracy, few study the adversarial robustness of their methods. To bridge this gap, we propose to study the adversarial robustness of data-driven trajectory prediction systems. We devise an optimization-based adversarial attack framework that leverages a carefully-designed differentiable dynamic model to generate realistic adversarial trajectories. Empirically, we benchmark the adversarial robustness of state-of-the-art prediction models and show that our attack increases the prediction error for both general metrics and planning-aware metrics by more than 50% and 37%. We also show that our attack can lead an AV to drive off road or collide into other vehicles in simulation. Finally, we demonstrate how to mitigate the adversarial attacks using an adversarial training scheme.

Jae Hyun Lim, Nikola B. Kovachki, Ricardo Baptista et al.

Diffusion models have recently emerged as a powerful framework for generative modeling. They consist of a forward process that perturbs input data with Gaussian white noise and a reverse process that learns a score function to generate samples by denoising. Despite their tremendous success, they are mostly formulated on finite-dimensional spaces, e.g., Euclidean, limiting their applications to many domains where the data has a functional form, such as in scientific computing and 3D geometric data analysis. This work introduces a mathematically rigorous framework called Denoising Diffusion Operators (DDOs) for training diffusion models in function space. In DDOs, the forward process perturbs input functions gradually using a Gaussian process. The generative process is formulated by a function-valued annealed Langevin dynamic. Our approach requires an appropriate notion of the score for the perturbed data distribution, which we obtain by generalizing denoising score matching to function spaces that can be infinite-dimensional. We show that the corresponding discretized algorithm generates accurate samples at a fixed cost independent of the data resolution. We theoretically and numerically verify the applicability of our approach on a set of function-valued problems, including generating solutions to the Navier-Stokes equation viewed as the push-forward distribution of forcings from a Gaussian Random Field (GRF), as well as volcano InSAR and MNIST-SDF.

Shengchao Liu, Weitao Du, Yanjing Li et al.

Artificial intelligence for scientific discovery has recently generated significant interest within the machine learning and scientific communities, particularly in the domains of chemistry, biology, and material discovery. For these scientific problems, molecules serve as the fundamental building blocks, and machine learning has emerged as a highly effective and powerful tool for modeling their geometric structures. Nevertheless, due to the rapidly evolving process of the field and the knowledge gap between science (e.g., physics, chemistry, & biology) and machine learning communities, a benchmarking study on geometrical representation for such data has not been conducted. To address such an issue, in this paper, we first provide a unified view of the current symmetry-informed geometric methods, classifying them into three main categories: invariance, equivariance with spherical frame basis, and equivariance with vector frame basis. Then we propose a platform, coined Geom3D, which enables benchmarking the effectiveness of geometric strategies. Geom3D contains 16 advanced symmetry-informed geometric representation models and 14 geometric pretraining methods over 46 diverse datasets, including small molecules, proteins, and crystalline materials. We hope that Geom3D can, on the one hand, eliminate barriers for machine learning researchers interested in exploring scientific problems; and, on the other hand, provide valuable guidance for researchers in computational chemistry, structural biology, and materials science, aiding in the informed selection of representation techniques for specific applications.

Md Ashiqur Rahman, Manuel A. Florez, Anima Anandkumar et al.

We propose the generative adversarial neural operator (GANO), a generative model paradigm for learning probabilities on infinite-dimensional function spaces. The natural sciences and engineering are known to have many types of data that are sampled from infinite-dimensional function spaces, where classical finite-dimensional deep generative adversarial networks (GANs) may not be directly applicable. GANO generalizes the GAN framework and allows for the sampling of functions by learning push-forward operator maps in infinite-dimensional spaces. GANO consists of two main components, a generator neural operator and a discriminator neural functional. The inputs to the generator are samples of functions from a user-specified probability measure, e.g., Gaussian random field (GRF), and the generator outputs are synthetic data functions. The input to the discriminator is either a real or synthetic data function. In this work, we instantiate GANO using the Wasserstein criterion and show how the Wasserstein loss can be computed in infinite-dimensional spaces. We empirically study GANO in controlled cases where both input and output functions are samples from GRFs and compare its performance to the finite-dimensional counterpart GAN. We empirically study the efficacy of GANO on real-world function data of volcanic activities and show its superior performance over GAN.

Yulong Cao, Danfei Xu, Xinshuo Weng et al.

Trajectory prediction using deep neural networks (DNNs) is an essential component of autonomous driving (AD) systems. However, these methods are vulnerable to adversarial attacks, leading to serious consequences such as collisions. In this work, we identify two key ingredients to defend trajectory prediction models against adversarial attacks including (1) designing effective adversarial training methods and (2) adding domain-specific data augmentation to mitigate the performance degradation on clean data. We demonstrate that our method is able to improve the performance by 46% on adversarial data and at the cost of only 3% performance degradation on clean data, compared to the model trained with clean data. Additionally, compared to existing robust methods, our method can improve performance by 21% on adversarial examples and 9% on clean data. Our robust model is evaluated with a planner to study its downstream impacts. We demonstrate that our model can significantly reduce the severe accident rates (e.g., collisions and off-road driving).

Haoyu Yang, Zongyi Li, Kumara Sastry et al.

Lithography simulation is a critical step in VLSI design and optimization for manufacturability. Existing solutions for highly accurate lithography simulation with rigorous models are computationally expensive and slow, even when equipped with various approximation techniques. Recently, machine learning has provided alternative solutions for lithography simulation tasks such as coarse-grained edge placement error regression and complete contour prediction. However, the impact of these learning-based methods has been limited due to restrictive usage scenarios or low simulation accuracy. To tackle these concerns, we introduce an dual-band optics-inspired neural network design that considers the optical physics underlying lithography. To the best of our knowledge, our approach yields the first published via/metal layer contour simulation at 1nm^2/pixel resolution with any tile size. Compared to previous machine learning based solutions, we demonstrate that our framework can be trained much faster and offers a significant improvement on efficiency and image quality with 20X smaller model size. We also achieve 85X simulation speedup over traditional lithography simulator with 1% accuracy loss.

Pan Xu, Hongkai Zheng, Eric Mazumdar et al.

We study the efficiency of Thompson sampling for contextual bandits. Existing Thompson sampling-based algorithms need to construct a Laplace approximation (i.e., a Gaussian distribution) of the posterior distribution, which is inefficient to sample in high dimensional applications for general covariance matrices. Moreover, the Gaussian approximation may not be a good surrogate for the posterior distribution for general reward generating functions. We propose an efficient posterior sampling algorithm, viz., Langevin Monte Carlo Thompson Sampling (LMC-TS), that uses Markov Chain Monte Carlo (MCMC) methods to directly sample from the posterior distribution in contextual bandits. Our method is computationally efficient since it only needs to perform noisy gradient descent updates without constructing the Laplace approximation of the posterior distribution. We prove that the proposed algorithm achieves the same sublinear regret bound as the best Thompson sampling algorithms for a special case of contextual bandits, viz., linear contextual bandits. We conduct experiments on both synthetic data and real-world datasets on different contextual bandit models, which demonstrates that directly sampling from the posterior is both computationally efficient and competitive in performance.

Yuanyuan Shi, Zongyi Li, Huan Yu et al.

State estimation is important for a variety of tasks, from forecasting to substituting for unmeasured states in feedback controllers. Performing real-time state estimation for PDEs using provably and rapidly converging observers, such as those based on PDE backstepping, is computationally expensive and in many cases prohibitive. We propose a framework for accelerating PDE observer computations using learning-based approaches that are much faster while maintaining accuracy. In particular, we employ the recently-developed Fourier Neural Operator (FNO) to learn the functional mapping from the initial observer state and boundary measurements to the state estimate. By employing backstepping observer gains for previously-designed observers with particular convergence rate guarantees, we provide numerical experiments that evaluate the increased computational efficiency gained with FNO. We consider the state estimation for three benchmark PDE examples motivated by applications: first, for a reaction-diffusion (parabolic) PDE whose state is estimated with an exponential rate of convergence; second, for a parabolic PDE with exact prescribed-time estimation; and, third, for a pair of coupled first-order hyperbolic PDEs that modeling traffic flow density and velocity. The ML-accelerated observers trained on simulation data sets for these PDEs achieves up to three orders of magnitude improvement in computational speed compared to classical methods. This demonstrates the attractiveness of the ML-accelerated observers for real-time state estimation and control.

Xiaojian Ma, Weili Nie, Zhiding Yu et al.

Reasoning about visual relationships is central to how humans interpret the visual world. This task remains challenging for current deep learning algorithms since it requires addressing three key technical problems jointly: 1) identifying object entities and their properties, 2) inferring semantic relations between pairs of entities, and 3) generalizing to novel object-relation combinations, i.e., systematic generalization. In this work, we use vision transformers (ViTs) as our base model for visual reasoning and make better use of concepts defined as object entities and their relations to improve the reasoning ability of ViTs. Specifically, we introduce a novel concept-feature dictionary to allow flexible image feature retrieval at training time with concept keys. This dictionary enables two new concept-guided auxiliary tasks: 1) a global task for promoting relational reasoning, and 2) a local task for facilitating semantic object-centric correspondence learning. To examine the systematic generalization of visual reasoning models, we introduce systematic splits for the standard HICO and GQA benchmarks. We show the resulting model, Concept-guided Vision Transformer (or RelViT for short) significantly outperforms prior approaches on HICO and GQA by 16% and 13% in the original split, and by 43% and 18% in the systematic split. Our ablation analyses also reveal our model's compatibility with multiple ViT variants and robustness to hyper-parameters.

Rafal Kocielnik, Sara Kangaslahti, Shrimai Prabhumoye et al. · uw

Labeling social-media data for custom dimensions of toxicity and social bias is challenging and labor-intensive. Existing transfer and active learning approaches meant to reduce annotation effort require fine-tuning, which suffers from over-fitting to noise and can cause domain shift with small sample sizes. In this work, we propose a novel Active Transfer Few-shot Instructions (ATF) approach which requires no fine-tuning. ATF leverages the internal linguistic knowledge of pre-trained language models (PLMs) to facilitate the transfer of information from existing pre-labeled datasets (source-domain task) with minimum labeling effort on unlabeled target data (target-domain task). Our strategy can yield positive transfer achieving a mean AUC gain of 10.5% compared to no transfer with a large 22b parameter PLM. We further show that annotation of just a few target-domain samples via active learning can be beneficial for transfer, but the impact diminishes with more annotation effort (26% drop in gain between 100 and 2000 annotated examples). Finally, we find that not all transfer scenarios yield a positive gain, which seems related to the PLMs initial performance on the target-domain task.

Robert Joseph George, Jiawei Zhao, Jean Kossaifi et al.

Fourier Neural Operators (FNO) offer a principled approach to solving challenging partial differential equations (PDE) such as turbulent flows. At the core of FNO is a spectral layer that leverages a discretization-convergent representation in the Fourier domain, and learns weights over a fixed set of frequencies. However, training FNO presents two significant challenges, particularly in large-scale, high-resolution applications: (i) Computing Fourier transform on high-resolution inputs is computationally intensive but necessary since fine-scale details are needed for solving many PDEs, such as fluid flows, (ii) selecting the relevant set of frequencies in the spectral layers is challenging, and too many modes can lead to overfitting, while too few can lead to underfitting. To address these issues, we introduce the Incremental Fourier Neural Operator (iFNO), which progressively increases both the number of frequency modes used by the model as well as the resolution of the training data. We empirically show that iFNO reduces total training time while maintaining or improving generalization performance across various datasets. Our method demonstrates a 10% lower testing error, using 20% fewer frequency modes compared to the existing Fourier Neural Operator, while also achieving a 30% faster training.

Huaizu Jiang, Xiaojian Ma, Weili Nie et al.

A significant gap remains between today's visual pattern recognition models and human-level visual cognition especially when it comes to few-shot learning and compositional reasoning of novel concepts. We introduce Bongard-HOI, a new visual reasoning benchmark that focuses on compositional learning of human-object interactions (HOIs) from natural images. It is inspired by two desirable characteristics from the classical Bongard problems (BPs): 1) few-shot concept learning, and 2) context-dependent reasoning. We carefully curate the few-shot instances with hard negatives, where positive and negative images only disagree on action labels, making mere recognition of object categories insufficient to complete our benchmarks. We also design multiple test sets to systematically study the generalization of visual learning models, where we vary the overlap of the HOI concepts between the training and test sets of few-shot instances, from partial to no overlaps. Bongard-HOI presents a substantial challenge to today's visual recognition models. The state-of-the-art HOI detection model achieves only 62% accuracy on few-shot binary prediction while even amateur human testers on MTurk have 91% accuracy. With the Bongard-HOI benchmark, we hope to further advance research efforts in visual reasoning, especially in holistic perception-reasoning systems and better representation learning.

Shengchao Liu, Yanjing Li, Zhuoxinran Li et al.

Current AI-assisted protein design mainly utilizes protein sequential and structural information. Meanwhile, there exists tremendous knowledge curated by humans in the text format describing proteins' high-level functionalities. Yet, whether the incorporation of such text data can help protein design tasks has not been explored. To bridge this gap, we propose ProteinDT, a multi-modal framework that leverages textual descriptions for protein design. ProteinDT consists of three subsequent steps: ProteinCLAP which aligns the representation of two modalities, a facilitator that generates the protein representation from the text modality, and a decoder that creates the protein sequences from the representation. To train ProteinDT, we construct a large dataset, SwissProtCLAP, with 441K text and protein pairs. We quantitatively verify the effectiveness of ProteinDT on three challenging tasks: (1) over 90% accuracy for text-guided protein generation; (2) best hit ratio on 12 zero-shot text-guided protein editing tasks; (3) superior performance on four out of six protein property prediction benchmarks.

Peter I Renn, Cong Wang, Sahin Lale et al.

We apply Fourier neural operators (FNOs), a state-of-the-art operator learning technique, to forecast the temporal evolution of experimentally measured velocity fields. FNOs are a recently developed machine learning method capable of approximating solution operators to systems of partial differential equations through data alone. The learned FNO solution operator can be evaluated in milliseconds, potentially enabling faster-than-real-time modeling for predictive flow control in physical systems. Here we use FNOs to predict how physical fluid flows evolve in time, training with particle image velocimetry measurements depicting cylinder wakes in the subcritical vortex shedding regime. We train separate FNOs at Reynolds numbers ranging from Re = 240 to Re = 3060 and study how increasingly turbulent flow phenomena impact prediction accuracy. We focus here on a short prediction horizon of ten non-dimensionalized time-steps, as would be relevant for problems of predictive flow control. We find that FNOs are capable of accurately predicting the evolution of experimental velocity fields throughout the range of Reynolds numbers tested (L2 norm error < 0.1) despite being provided with limited and imperfect flow observations. Given these results, we conclude that this method holds significant potential for real-time predictive flow control of physical systems.

Taylan Kargin, Sahin Lale, Kamyar Azizzadenesheli et al.

Thompson Sampling (TS) is an efficient method for decision-making under uncertainty, where an action is sampled from a carefully prescribed distribution which is updated based on the observed data. In this work, we study the problem of adaptive control of stabilizable linear-quadratic regulators (LQRs) using TS, where the system dynamics are unknown. Previous works have established that $\tilde O(\sqrt{T})$ frequentist regret is optimal for the adaptive control of LQRs. However, the existing methods either work only in restrictive settings, require a priori known stabilizing controllers, or utilize computationally intractable approaches. We propose an efficient TS algorithm for the adaptive control of LQRs, TS-based Adaptive Control, TSAC, that attains $\tilde O(\sqrt{T})$ regret, even for multidimensional systems, thereby solving the open problem posed in Abeille and Lazaric (2018). TSAC does not require a priori known stabilizing controller and achieves fast stabilization of the underlying system by effectively exploring the environment in the early stages. Our result hinges on developing a novel lower bound on the probability that the TS provides an optimistic sample. By carefully prescribing an early exploration strategy and a policy update rule, we show that TS achieves order-optimal regret in adaptive control of multidimensional stabilizable LQRs. We empirically demonstrate the performance and the efficiency of TSAC in several adaptive control tasks.

Tianyuan Jin, Pan Xu, Xiaokui Xiao et al.

We study the regret of Thompson sampling (TS) algorithms for exponential family bandits, where the reward distribution is from a one-dimensional exponential family, which covers many common reward distributions including Bernoulli, Gaussian, Gamma, Exponential, etc. We propose a Thompson sampling algorithm, termed ExpTS, which uses a novel sampling distribution to avoid the under-estimation of the optimal arm. We provide a tight regret analysis for ExpTS, which simultaneously yields both the finite-time regret bound as well as the asymptotic regret bound. In particular, for a $K$-armed bandit with exponential family rewards, ExpTS over a horizon $T$ is sub-UCB (a strong criterion for the finite-time regret that is problem-dependent), minimax optimal up to a factor $\sqrt{\log K}$, and asymptotically optimal, for exponential family rewards. Moreover, we propose ExpTS$^+$, by adding a greedy exploitation step in addition to the sampling distribution used in ExpTS, to avoid the over-estimation of sub-optimal arms. ExpTS$^+$ is an anytime bandit algorithm and achieves the minimax optimality and asymptotic optimality simultaneously for exponential family reward distributions. Our proof techniques are general and conceptually simple and can be easily applied to analyze standard Thompson sampling with specific reward distributions.

Vignesh Gopakumar, Stanislas Pamela, Lorenzo Zanisi et al.

Predicting plasma evolution within a Tokamak reactor is crucial to realizing the goal of sustainable fusion. Capabilities in forecasting the spatio-temporal evolution of plasma rapidly and accurately allow us to quickly iterate over design and control strategies on current Tokamak devices and future reactors. Modelling plasma evolution using numerical solvers is often expensive, consuming many hours on supercomputers, and hence, we need alternative inexpensive surrogate models. We demonstrate accurate predictions of plasma evolution both in simulation and experimental domains using deep learning-based surrogate modelling tools, viz., Fourier Neural Operators (FNO). We show that FNO has a speedup of six orders of magnitude over traditional solvers in predicting the plasma dynamics simulated from magnetohydrodynamic models, while maintaining a high accuracy (MSE in the normalised domain $\approx$ $10^{-5}$). Our modified version of the FNO is capable of solving multi-variable Partial Differential Equations (PDE), and can capture the dependence among the different variables in a single model. FNOs can also predict plasma evolution on real-world experimental data observed by the cameras positioned within the MAST Tokamak, i.e., cameras looking across the central solenoid and the divertor in the Tokamak. We show that FNOs are able to accurately forecast the evolution of plasma and have the potential to be deployed for real-time monitoring. We also illustrate their capability in forecasting the plasma shape, the locations of interactions of the plasma with the central solenoid and the divertor for the full (available) duration of the plasma shot within MAST. The FNO offers a viable alternative for surrogate modelling as it is quick to train and infer, and requires fewer data points, while being able to do zero-shot super-resolution and getting high-fidelity solutions.