Yu Shi, Shuxin Zheng, Guolin Ke et al. · microsoft-research, tsinghua
This technical note describes the recent updates of Graphormer, including architecture design modifications, and the adaption to 3D molecular dynamics simulation. With these simple modifications, Graphormer could attain better results on large-scale molecular modeling datasets than the vanilla one, and the performance gain could be consistently obtained on 2D and 3D molecular graph modeling tasks. In addition, we show that with a global receptive field and an adaptive aggregation strategy, Graphormer is more powerful than classic message-passing-based GNNs. Empirically, Graphormer could achieve much less MAE than the originally reported results on the PCQM4M quantum chemistry dataset used in KDD Cup 2021. In the meanwhile, it greatly outperforms the competitors in the recent Open Catalyst Challenge, which is a competition track on NeurIPS 2021 workshop, and aims to model the catalyst-adsorbate reaction system with advanced AI models. All codes could be found at https://github.com/Microsoft/Graphormer.
Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn-Sham DFT, which is increasingly desired for contemporary molecular research. However, its accuracy is limited by the kinetic energy density functional, which is notoriously hard to approximate for non-periodic molecular systems. Here we propose M-OFDFT, an OFDFT approach capable of solving molecular systems using a deep learning functional model. We build the essential non-locality into the model, which is made affordable by the concise density representation as expansion coefficients under an atomic basis. With techniques to address unconventional learning challenges therein, M-OFDFT achieves a comparable accuracy with Kohn-Sham DFT on a wide range of molecules untouched by OFDFT before. More attractively, M-OFDFT extrapolates well to molecules much larger than those seen in training, which unleashes the appealing scaling of OFDFT for studying large molecules including proteins, representing an advancement of the accuracy-efficiency trade-off frontier in quantum chemistry.
Juzheng Zhang, Jiacheng You, Ashwinee Panda et al.
Low-Rank Adaptation (LoRA) has emerged as a popular parameter-efficient fine-tuning (PEFT) method for Large Language Models (LLMs), yet it still incurs notable overhead and suffers from parameter interference in multi-task scenarios. We propose LoRA with Reduced Interference (LoRI), a simple yet effective approach that freezes the projection matrices $A$ as random projections and sparsifies the matrices $B$ using task-specific masks. This design substantially reduces the number of trainable parameters while maintaining strong task performance. Moreover, LoRI minimizes cross-task interference in adapter merging by leveraging the orthogonality between adapter subspaces, and supports continual learning by using sparsity to mitigate catastrophic forgetting. Extensive experiments across natural language understanding, mathematical reasoning, code generation, and safety alignment tasks demonstrate that LoRI outperforms full fine-tuning and existing PEFT methods, while using up to 95% fewer trainable parameters than LoRA. In multi-task experiments, LoRI enables effective adapter merging and continual learning with reduced cross-task interference. Code is available at: https://github.com/juzhengz/LoRI
This paper investigates how to better leverage large-scale pre-trained uni-modal models to further enhance discriminative multi-modal learning. Even when fine-tuned with only uni-modal data, these models can outperform previous multi-modal models in certain tasks. It's clear that their incorporation into multi-modal learning would significantly improve performance. However, multi-modal learning with these models still suffers from insufficient learning of uni-modal features, which weakens the resulting multi-modal model's generalization ability. While fine-tuning uni-modal models separately and then aggregating their predictions is straightforward, it doesn't allow for adequate adaptation between modalities, also leading to sub-optimal results. To this end, we introduce Multi-Modal Low-Rank Adaptation learning (MMLoRA). By freezing the weights of uni-modal fine-tuned models, adding extra trainable rank decomposition matrices to them, and subsequently performing multi-modal joint training, our method enhances adaptation between modalities and boosts overall performance. We demonstrate the effectiveness of MMLoRA on three dataset categories: audio-visual (e.g., AVE, Kinetics-Sound, CREMA-D), vision-language (e.g., MM-IMDB, UPMC Food101), and RGB-Optical Flow (UCF101).
Data scaling has revolutionized fields like natural language processing and computer vision, providing models with remarkable generalization capabilities. In this paper, we investigate whether similar data scaling laws exist in robotics, particularly in robotic manipulation, and whether appropriate data scaling can yield single-task robot policies that can be deployed zero-shot for any object within the same category in any environment. To this end, we conduct a comprehensive empirical study on data scaling in imitation learning. By collecting data across numerous environments and objects, we study how a policy's generalization performance changes with the number of training environments, objects, and demonstrations. Throughout our research, we collect over 40,000 demonstrations and execute more than 15,000 real-world robot rollouts under a rigorous evaluation protocol. Our findings reveal several intriguing results: the generalization performance of the policy follows a roughly power-law relationship with the number of environments and objects. The diversity of environments and objects is far more important than the absolute number of demonstrations; once the number of demonstrations per environment or object reaches a certain threshold, additional demonstrations have minimal effect. Based on these insights, we propose an efficient data collection strategy. With four data collectors working for one afternoon, we collect sufficient data to enable the policies for two tasks to achieve approximately 90% success rates in novel environments with unseen objects.
This technical note describes the recent updates of Graphormer, including architecture design modifications, and the adaption to 3D molecular dynamics simulation. The "Graphormer-V2" could attain better results on large-scale molecular modeling datasets than the vanilla one, and the performance gain could be consistently obtained on downstream tasks. In addition, we show that with a global receptive field and an adaptive aggregation strategy, Graphormer is more powerful than classic message-passing-based GNNs. Graphormer-V2 achieves much less MAE than the vanilla Graphormer on the PCQM4M quantum chemistry dataset used in KDD Cup 2021, where the latter one won the first place in this competition. In the meanwhile, Graphormer-V2 greatly outperforms the competitors in the recent Open Catalyst Challenge, which is a competition track on NeurIPS 2021 workshop, and aims to model the catalyst-adsorbate reaction system with advanced AI models. All models could be found at \url{https://github.com/Microsoft/Graphormer}.
Real-world tasks such as garment manipulation and table rearrangement demand robots to perform generalizable, highly precise, and long-horizon actions. Although imitation learning has proven to be an effective approach for teaching robots new skills, large amounts of expert demonstration data are still indispensible for these complex tasks, resulting in high sample complexity and costly data collection. To address this, we propose Semantic Keypoint Imitation Learning (SKIL), a framework which automatically obtains semantic keypoints with the help of vision foundation models, and forms the descriptor of semantic keypoints that enables efficient imitation learning of complex robotic tasks with significantly lower sample complexity. In real-world experiments, SKIL doubles the performance of baseline methods in tasks such as picking a cup or mouse, while demonstrating exceptional robustness to variations in objects, environmental changes, and distractors. For long-horizon tasks like hanging a towel on a rack where previous methods fail completely, SKIL achieves a mean success rate of 70\% with as few as 30 demonstrations. Furthermore, SKIL naturally supports cross-embodiment learning due to its semantic keypoints abstraction. Our experiments demonstrate that even human videos bring considerable improvement to the learning performance. All these results demonstrate the great success of SKIL in achieving data-efficient generalizable robotic learning. Visualizations and code are available at: https://skil-robotics.github.io/SKIL-robotics/.