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Publications
Smoothness-Adaptive Sharpness-Aware Minimization for Finding Flatter Minima
The sharpness-aware minimization (SAM) procedure recently gained increasing attention due to its favorable generalization ability to unseen … (see more)data. SAM aims to find flatter (local) minima, utilizing a minimax objective. An immediate challenge in the application of SAM is the adjustment of two pivotal step sizes, which significantly influence its effectiveness. We introduce a novel, straightforward approach for adjusting step sizes that adapts to the smoothness of the objective function, thereby reducing the necessity for manual tuning. This method, termed Smoothness-Adaptive SAM (SA-SAM), not only simplifies the optimization process but also promotes the method's inherent tendency to converge towards flatter minima, enhancing performance in specific models.
The protein dynamics are common and important for their biological functions and properties, the study of which usually involves time-consum… (see more)ing molecular dynamics (MD) simulations *in silico*. Recently, generative models has been leveraged as a surrogate sampler to obtain conformation ensembles with orders of magnitude faster and without requiring any simulation data (a "zero-shot" inference). However, being agnostic of the underlying energy landscape, the accuracy of such generative model may still be limited. In this work, we explore the few-shot setting of such pre-trained generative sampler which incorporates MD simulations in a tractable manner. Specifically, given a target protein of interest, we first acquire some seeding conformations from the pre-trained sampler followed by a number of physical simulations in parallel starting from these seeding samples. Then we fine-tuned the generative model using the simulation trajectories above to become a target-specific sampler. Experimental results demonstrated the superior performance of such few-shot conformation sampler at a tractable computational cost.
Correctly capturing the symmetry transformations of data can lead to efficient models with strong generalization capabilities, though method… (see more)s incorporating symmetries often require prior knowledge. While recent advancements have been made in learning those symmetries directly from the dataset, most of this work has focused on the discriminative setting. In this paper, we take inspiration from group theoretic ideas to construct a generative model that explicitly aims to capture the data's approximate symmetries. This results in a model that, given a prespecified but broad set of possible symmetries, learns to what extent, if at all, those symmetries are actually present. Our model can be seen as a generative process for data augmentation. We provide a simple algorithm for learning our generative model and empirically demonstrate its ability to capture symmetries under affine and color transformations, in an interpretable way. Combining our symmetry model with standard generative models results in higher marginal test-log-likelihoods and improved data efficiency.
Correctly capturing the symmetry transformations of data can lead to efficient models with strong generalization capabilities, though method… (see more)s incorporating symmetries often require prior knowledge. While recent advancements have been made in learning those symmetries directly from the dataset, most of this work has focused on the discriminative setting. In this paper, we take inspiration from group theoretic ideas to construct a generative model that explicitly aims to capture the data's approximate symmetries. This results in a model that, given a prespecified but broad set of possible symmetries, learns to what extent, if at all, those symmetries are actually present. Our model can be seen as a generative process for data augmentation. We provide a simple algorithm for learning our generative model and empirically demonstrate its ability to capture symmetries under affine and color transformations, in an interpretable way. Combining our symmetry model with standard generative models results in higher marginal test-log-likelihoods and improved data efficiency.
Correctly capturing the symmetry transformations of data can lead to efficient models with strong generalization capabilities, though method… (see more)s incorporating symmetries often require prior knowledge. While recent advancements have been made in learning those symmetries directly from the dataset, most of this work has focused on the discriminative setting. In this paper, we construct a generative model that explicitly aims to capture symmetries in the data, resulting in a model that learns which symmetries are present in an interpretable way. We provide a simple algorithm for efficiently learning our generative model and demonstrate its ability to capture symmetries under affine and color transformations. Combining our symmetry model with existing generative models results in higher marginal test-log-likelihoods and robustness to data sparsification.
The recent developments in neural fields have brought phenomenal capabilities to the field of shape generation, but they lack crucial proper… (see more)ties, such as incremental control - a fundamental requirement for artistic work. Triangular meshes, on the other hand, are the representation of choice for most geometry related tasks, offering efficiency and intuitive control, but do not lend themselves to neural optimization. To support downstream tasks, previous art typically proposes a two-step approach, where first a shape is generated using neural fields, and then a mesh is extracted for further processing. Instead, in this paper we introduce a hybrid approach that maintains both a mesh and a Signed Distance Field (SDF) representations consistently. Using this representation, we introduce MagicClay - an artist friendly tool for sculpting regions of a mesh according to textual prompts while keeping other regions untouched. Our framework carefully and efficiently balances consistency between the representations and regularizations in every step of the shape optimization; Relying on the mesh representation, we show how to render the SDF at higher resolutions and faster. In addition, we employ recent work in differentiable mesh reconstruction to adaptively allocate triangles in the mesh where required, as indicated by the SDF. Using an implemented prototype, we demonstrate superior generated geometry compared to the state-of-the-art, and novel consistent control, allowing sequential prompt-based edits to the same mesh for the first time.
In order to safely deploy Large Language Models (LLMs), they must be capable of dynamically adapting their behavior based on their level of … (see more)knowledge and uncertainty associated with specific topics. This adaptive behavior, which we refer to as self-restraint, is non-trivial to teach since it depends on the internal knowledge of an LLM. By default, LLMs are trained to maximize the next token likelihood which does not teach the model to modulate its answer based on its level of uncertainty. In order to learn self-restraint, we devise a simple objective that can encourage the model to produce generation that the model is confident in. To optimize this objective, we introduce ReSearch, an iterative search algorithm based on self-evaluation and self-prompting. Our method results in fewer hallucinations overall, both for known and unknown topics, as the model learns to selectively restrain itself. In addition, our method elegantly incorporates the ability to decline, when the model assesses that it cannot provide a response without a high proportion of hallucination.
In order to safely deploy Large Language Models (LLMs), they must be capable of dynamically adapting their behavior based on their level of … (see more)knowledge and uncertainty associated with specific topics. This adaptive behavior, which we refer to as self-restraint, is non-trivial to teach since it depends on the internal knowledge of an LLM. By default, LLMs are trained to maximize the next token likelihood which does not teach the model to modulate its answer based on its level of uncertainty. In order to learn self-restraint, we devise a simple objective that can encourage the model to produce generation that the model is confident in. To optimize this objective, we introduce ReSearch, an iterative search algorithm based on self-evaluation and self-prompting. Our method results in fewer hallucinations overall, both for known and unknown topics, as the model learns to selectively restrain itself. In addition, our method elegantly incorporates the ability to decline, when the model assesses that it cannot provide a response without a high proportion of hallucination.
